Materials and Mechanisms

Publications

2023


  • Adrian Xiao Bin Yong, Lawrence Anderson, Nicola H. Perry, Elif Ertekin. "Effects of State Filling and Localization on Chemical Expansion in Praseodymium-Oxide Perovskites", J. Mater. Chem. A 11 4045 (2023). DOI: 10.1039/D2TA06756K


  • Kamil M. Ciesielski, Brenden R. Ortiz, Lidia C. Gomes, Vanessa Meschke, Jesse M. Adamczyk, Tara L. Braden, Dariusz Kaczorowski, Elif Ertekin, Eric S. Toberer. "Strong Scattering from Low-Frequency Rattling Modes Results in Low Thermal Conductivity in Antimonide Clathrate Compounds", Chem. Mater. 35 2918 (2023). DOI: 10.1021/acs.chemmater.2c03821


  • Michael Y. Toriyama, Jiaxing Qu, Lidia C. Gomes, Elif Ertekin. "VTAnDeM: A Python Toolkit for Simultaneously Visualizing Phase Stability, Defect Energetics, and Carrier Concentrations of Materials", Computer Phys. Commun 287 108691 (2023). DOI: 10.1016/j.cpc.2023.108691


  • Channyung Lee, Nathan D. Rock, Ariful Islam, Michael A. Scarpulla, Elif Ertekin. "Electron-phonon effects and temperature-dependence of the electronic structure of monoclinic beta-Ga2O3", APL Materials 11 11106 (2023). DOI: 10.1063/5.0131453


  • Nicholas Weadock, Tyler Sterling, Julian Vigil, Aryeh Gold-Parker, Ian Smith, Ballal Ahammed, Matthew Krogstad, Feng Ye, David Voneshen, Peter Gehring, Andrew M. Rappe, Hans-Georg Steinruck, Elif Ertekin, Hemamala Karunadasa, Dmitry Reznik, Michael Toney. "The nature of dynamic local order in CH₃NH₃PbI₃ and CH₃NH₃PbBr₃", Joule 7 1051 (2023). DOI: 10.1016/j.joule.2023.03.017


  • Vanessa Meschke, Lidia C. Gomes, Jesse M. Adamczyk, Kamil M. Ciesielski, Caitlin M Crawford, Haley Vinton, Elif Ertekin, Eric S. Toberer. "Designing for dopability in semiconducting AgInTe₂", J. Mater. Chem. C 11 3832 (2023). DOI: 10.1039/D3TC00070B


  • Edmund Han, Shahriar Muhammad Nahid, Tawfiqur Rakib, Gillian Nolan, Paolo F Ferrari, M Abir Hossain, Andre Schleife, SungWoo Nam, Elif Ertekin, Arend M van der Zande, Pinshane Y Huang. "Bend-Induced Ferroelectric Domain Walls in α-In2Se3", ACS Nano 17 7881 (2023). DOI: 10.1021/acsnano.3c01311


  • Jiaxing Qu, Yuxuan Richard Xie, Elif Ertekin. "Leveraging Language Representation for Material Recommendation, Ranking, and Exploration", (2023). preprint


  • Aagam Shah, Joshua A. Schiller, Isiah Ramos, James Serrano, Darren K. Adams, Sameh Tawfick, Elif Ertekin. "Automated Image Segmentation of Scanning Electron Microscopy Images of Graphene using U-Net Neural Network", Materials Today Communications 35 106127 (2023). DOI: 10.1016/j.mtcomm.2023.106127


  • Claire E Porter, Jiaxing Qu, Kamil M Ciesielski, Elif Ertekin, Eric S. Toberer. "Extrinsic doping of Hg2GeTe4 in the face of defect compensation and phase competition", J. Mater. Chem. C, accepted (2023). DOI: 10.1039/D3TC00209H

2022

  • Michael Y. Toriyama, Madison K. Brod, Lídia C. Gomes, Ferdaushi A. Bipasha, Badih A. Assaf, Elif Ertekin, G. Jeffrey Snyder. "Tuning valley degeneracy with band inversion", J. Mater. Chem. A 10 1588-1595 (2022). DOI: 10.1039/D1TA08379A


  • Shivesh Pathak, Tawfiqur Rakib, Run Hou, Andriy Nevidomskyy, Elif Ertekin, Harley T. Johnson, Lucas K. Wagner. "Accurate tight-binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation", Phys. Rev. B 105 115141 (2022). DOI: 10.1103/PhysRevB.105.115141


  • Namhoon Kim, Brian J. Blankenau, Tianyu Su, Nicola H. Perry, Elif Ertekin. "Multisublattice cluster expansion study of short-range ordering in iron-substituted strontium titanate", Comput. Mater. Sci. 202 110969 (2022). DOI: 10.1016/j.commatsci.2021.110969


  • Andrew Chapman, Elif Ertekin, Masanobu Kubota, Akihide Nagao, Kaila Bertsch, Arnaud Macadre, Toshihiro Tsuchiyama, Takuro Masamura, Setsuo Takaki, Ryosuke Komoda, Mohsen Dadfarnia, Brian Somerday, Alexander Tsekov Staykov, Joichi Sugimura, Yoshinori Sawae, Takehiro Morita, Hiroyoshi Tanaka, Kazuyuki Yagi, Vlad Niste, Prabakaran Saravanan, Shugo Onitsuka, Ki-Seok Yoon, Seiji Ogo, Toshinori Matsushima, Ganbaatar Tumen-Ulzii, Dino Klotz, Dinh Hoa Nguyen, George Harrington, Chihaya Adachi, Hiroshige Matsumoto, Leonard Kwati, Yukina Takahashi, Nuttavut Kosem, Tatsumi Ishihara, Miho Yamauchi, Bidyut Baran Saha, Md. Amirul Islam, Jin Miyawaki, Harish Sivasankaran, Masamichi Kohno, higenori Fujikawa, Roman Selyanchyn, Takeshi Tsuji, Yukihiro Higashi, Reiner Kirchheim, Petros Sofronis. "Achieving a Carbon Neutral Future through Advanced Functional Materials and Technologies", Bull. Chem. Soc. Jpn. 95 73-103 (2022). DOI: 10.1246/bcsj.20210323


  • Kamil Ciesielski, Lídia C Gomes, Grace A Rome, Erik A Bensen, Jesse M Adamczyk, Dariusz Kaczorowski, Elif Ertekin, Eric S Toberer. "Structural defects in compounds ZnXSb (X= Cr, Mn, Fe): Origin of disorder and its relationship with electronic properties", Phys. Rev. Mater. 6 63602 (2022). DOI: 10.1103/PhysRevMaterials.6.063602


  • Jesse Adamczyk, Ferdaushi Alam Bipasha, Grace Anne Rome, Kamil Ciesielski, Elif Ertekin, Eric S. Toberer. "Symmetry breaking in Ge1-xMnxTe and the impact on thermoelectric transport", J. Mater. Chem. A (2022). DOI: 10.1039/D2TA02347D


  • Heonjae Jeong, Elif Ertekin, Edmund G Seebauer. "Surface-Based Post-synthesis Manipulation of Point Defects in Metal Oxides Using Liquid Water", ACS Appl. Mater. Interfaces 14 34059–34068 (2022). DOI: 10.1021/acsami.2c07672


  • Emil Annevelink, Brian Xu, Harley T. Johnson, Ertekin, Elif. " Shear-coupling of graphene grain boundaries: Elementary mechanisms, effects of topology, and role of buckling", Acta Mater. 244 118488 (2022). DOI: 10.1016/j.actamat.2022.118488


  • Yu-Ying Lin, Jiaxing Qu, William J. Gustafson, Po-Cheng Kung, Nachiket Shah, Samyukta Shrivastav, Elif Ertekin, Jessica A. Krogstad, Nicola H. Perry. "Coordination flexibility as a high-throughput descriptor for identifying solid electrolytes with Li+ sublattice disorder: A computational and experimental study", J Power Sources (2023). 553 232251 (2022). DOI: 10.1016/j.jpowsour.2022.232251


  • Rees Chang, Yu-Xiong Wang, Elif Ertekin. "Towards overcoming data scarcity in materials science: unifying models and datasets with a mixture of experts framework", npj Comput Mater 8 242 (2022). DOI: 10.1038/s41524-022-00929-x


  • Wenxiang Chen, Xun Zhan, Renliang Yuan, Saran Pidaparthy, Adrian Xiao Bin Yong, Hyosung An, Zhichu Tang, Kaijun Yin, Arghya Patra, Heonjae Jeong, Cheng Zhang, Kim Ta, Zachary W. Riedel, Ryan M Stephens, Daniel P Shoemaker, Hong Yang, Andrew A. Gewirth, Paul V. Braun, Elif Ertekin, Jian-Min Zuo, Qian Chen. " Formation and impact of nanoscopic oriented phase domains in electrochemical crystalline electrodes", Nat. Mater. (2022) 22 92-99 (2022). DOI: 10.1038/s41563-022-01381-4


  • Tawfiqur Rakib, Pascal Pochet, Elif Ertekin, Harley T. Johnson. "Corrugation-driven symmetry breaking in magic-angle twisted bilayer graphene", Commun. Phys. 5 242 (2022). DOI: 10.1038/s42005-022-01013-y


  • Ferdaushi Alam Bipasha, Lidia C. Gomes, Jiaxing Qu, Elif. Ertekin. "Intrinsic properties and dopability effects on the thermoelectric performance of binary Sn chalcogenides from first principles", Frontiers in Electronic Materials (2022). 2 (2022). DOI: 10.3389/femat.2022.1059684

2021

  • Ben L. Levy-Wendt, Brenden R. Ortiz, Lídia C. Gomes, Kevin H. Stone, Donata Passarello, Elif Ertekin, Eric S. Toberer, Michael F. Toney. "Understanding Cu incorporation in the Cu2xHg2− xGeTe4 structure using resonant x-ray diffraction", Phys. Rev. Mater. 5 15402 (2021). DOI: 10.1103/PhysRevMaterials.5.015402


  • Emil Annevelink, Harley T. Johnson, Elif Ertekin. "Pathways to controlled 3D deformation of graphene: Manipulating the motion of topological defects", Curr Opin Solid State Mater Sci 25 100893 (2021). DOI: 10.1016/j.cossms.2020.100893


  • Jaehyung Yu, Edmund Han, M. Abir Hossain, Kenji Watanabe, Takashi Taniguchi, Elif Ertekin, Arend M. vanderZande, Pinshane Y. Huang. "Designing the bending stiffness of 2D material heterostructures", Adv. Mater. 33 2007269 (2021). DOI: 10.1002/adma.202007269


  • Erik A. Bensen, Kamil Ciesielski, Lídia C. Gomes, Brenden R. Ortiz, Johannes Falke, Orest Pavlosiuk, Daniel Weber, Tara L. Braden, Kenneth X. Steirer, Damian Szymański, Joshua E. Goldberger, Chang-Yang Kuo, Chien-Te Chen, Chun-Fu Chang, Liu Hao Tjeng, Dariusz Kaczorowski, Elif Ertekin, Eric S. Toberer. "Anomalous electronic properties in layered, disordered ZnVSb", Phys. Rev. Mater. 5 15002 (2021). DOI: 10.1103/PhysRevMaterials.5.015002


  • Dylan G. Boucher, Kara Kearney, Elif Ertekin, Michael J. Rose. "Tuning p-Si (111) Photovoltage via Molecule| Semiconductor Electronic Coupling", J. Am. Chem. Soc. 143 2567-2580 (2021). DOI: 10.1021/jacs.0c12075


  • Ran Gao, Abel Fernandez, Tanmoy Chakraborty, Aileen Luo, David Pesquera, Sujit Das, Gabriel Velarde, Vincent Thoréton, John Kilner, Tatsumi Ishihara. "Correlating surface crystal orientation and gas kinetics in perovskite oxide electrodes", Adv. Mater. 33 2100977 (2021). DOI: 10.1002/adma.202100977


  • Beniamin Zahiri, Arghya Patra, Chadd Kiggins, Adrian Xiao Bin Yong, Elif Ertekin, John B. Cook, Paul V. Braun. "Revealing the role of the cathode–electrolyte interface on solid-state batteries", Nat. Mater. 20 1392-1400 (2021). DOI: 10.1038/s41563-021-01016-0


  • Sashini Senali Dissanayake, Naheed Ferdous, Hemi H. Gandhi, David Pastor, Tuan T. Tran, Jim S. Williams, Michael J. Aziz, Eric Mazur, Elif Ertekin, Meng-Ju Sher. "Carrier Dynamics and Absorption Properties of Gold-Hyperdoped Germanium: Insight Into Tailoring Defect Energetics", Phys. Rev. Appl 15 64058 (2021). DOI: 10.1103/PhysRevApplied.15.064058


  • Heonjae Jeong, Ming Li, Jingtian Kuang, Elif Ertekin, Edmund G. Seebauer. "Mechanism of creation and destruction of oxygen interstitial atoms by nonpolar zinc oxide (1010) surfaces", Phys. Chem. Chem. Phys. 23 16423-16435 (2021). DOI: 10.1039/D1CP01204E


  • Tawfiqur Rakib, Elif Ertekin, Pascal Pochet, Harley T. Johnson. "An efficient computational framework for charge density estimation in twisted bilayer graphene", Comput. Mater. Sci. 199 110746 (2021). DOI: 10.1016/j.commatsci.2021.110746


  • Yu-Ying Lin, William J. Gustafson, Shannon E. Murray, Daniel P. Shoemaker, Elif Ertekin, Jessica A. Krogstad, Nicola H. Perry. "Perovskite Na-ion conductors developed from analogous Li3xLa2/3− xTiO3 (LLTO): chemo-mechanical and defect engineering", J. Mater. Chem. A 9 21241-21258 (2021). DOI: 10.1039/D1TA04252A


  • Lawrence O. Anderson, Adrian Xiao Bin Yong, Elif Ertekin, Nicola H. Perry. "Toward Zero-Strain Mixed Conductors: Anomalously Low Redox Coefficients of Chemical Expansion in Praseodymium-Oxide Perovskites", Chem. Mater. 33 8378-8393 (2021). DOI: 10.1021/acs.chemmater.1c02739


  • Jiaxing Qu, Claire E. Porter, Lídia C. Gomes, Jesse M. Adamczyk, Michael Y. Toriyama, Brenden R. Ortiz, Eric S. Toberer, Elif Ertekin. "Controlling thermoelectric transport via native defects in the diamond-like semiconductors Cu2HgGeTe4 and Hg2GeTe4", J. Mater. Chem. A 9 26189-26201 (2021). DOI: 10.1039/D1TA07410E

2020

  • Ran Gao, Abhinav CP Jain, Shishir Pandya, Yongqi Dong, Yakun Yuan, Hua Zhou, Liv R. Dedon, Vincent Thoréton, Sahar Saremi, Ruijuan Xu, Aileen Luo, Ting Chen, Venkatraman Gopalan, Elif Ertekin, John Kilner, Tatsumi Ishihara, Nicola H Perry, Dallas R Trinkle, Lane W Martin. "Designing optimal perovskite structure for high ionic conduction", Adv. Mater. 32 1905178 (2020). DOI: 10.1002/adma.201905178


  • Edmund Han, Jaehyung Yu, Emil Annevelink, Jangyup Son, Dongyun A. Kang, Kenji Watanabe, Takashi Taniguchi, Elif Ertekin, Pinshane Y. Huang, Arend M. vanderZande. "Ultrasoft slip-mediated bending in few-layer graphene", Nat. Mater. 19 305-309 (2020). DOI: 10.1038/s41563-019-0529-7


  • SunPhil Kim, Emil Annevelink, Edmund Han, Jaehyung Yu, Pinshane Y. Huang, Elif Ertekin, Arend M. vanderZande. "Stochastic stress jumps due to soliton dynamics in two-dimensional van der Waals interfaces", Nano Lett. 20 1201-1207 (2020). DOI: 10.1021/acs.nanolett.9b04619


  • Jaehyung Yu, SunPhil Kim, Elif Ertekin, Arend M. VanDerZande. "Material-dependent evolution of mechanical folding instabilities in two-dimensional atomic membranes", ACS Appl. Mater. Interfaces 12 10801-10808 (2020). DOI: 10.1021/acsami.9b20909


  • Jiaxing Qu, Vladan Stevanović, Elif Ertekin, Prashun Gorai. "Doping by design: finding new n-type dopable ABX4 zintl phases for thermoelectrics", J. Mater. Chem. A 8 25306-25315 (2020). DOI: 10.1039/D0TA08238D


  • Joshua A. Schiller, Ricardo Toro, Aagam Shah, Mitisha Surana, Kaihao Zhang, Matthew Robertson, Kristina Miller, Kevin Cruse, Kevin Liu, Bomsaerah Seong, Chae Seol, Ian T. Foster, Ben J. Blaiszik, Ben Galewsky, Darren Adams, Daniel S. Katz, Placid Ferreira, Elif Ertekin, Sameh Tawfick. "Crowd-Sourced Data and Analysis Tools for Advancing the Chemical Vapor Deposition of Graphene: Implications for Manufacturing", ACS Appl. Nano Mater. 3 10144-10155 (2020). DOI: 10.1021/acsanm.0c02018


  • Emil Annevelink, Harley T. Johnson, Elif Ertekin. "Topologically derived dislocation theory for twist and stretch moiré superlattices in bilayer graphene", Phys. Rev. B 102 184107 (2020). DOI: 10.1103/PhysRevB.102.184107


  • Edmund Han, Jaehyung Yu, Mohammad Houssain, Kenji Watanabe, Takashi Taniguchi, Elif Ertekin, Arend VanDerZande, Pinshane Huang. "Probing the Intrinsic Bending Stiffness of 2D Multilayers and Heterostructures Using Aberration-corrected STEM", Microsc. Microanal. 26 1632-1634 (2020). DOI: 10.1017/S1431927620018796


  • Heonjae Jeong, Edmund G. Seebauer, Elif Ertekin. "Fermi level dependence of gas–solid oxygen defect exchange mechanism on TiO2 (110) by first-principles calculations", J. Chem. Phys. 153 124710 (2020). DOI: 10.1063/5.0023180


  • Heonjae Jeong, Elif Ertekin, Edmund G. Seebauer. "Kinetic control of oxygen interstitial interaction with TiO2 (110) via the surface Fermi energy", Langmuir 36 12632-12648 (2020). DOI: 10.1021/acs.langmuir.0c02195


  • Adam Balvanz, Jiaxing Qu, Sviatoslav Baranets, Elif Ertekin, Prashun Gorai, Svilen Bobev. "New n-Type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization, and Band Engineering of the Compounds A2CdP2 (A= Sr, Ba, Eu)", Chem. Mater. 32 10697-10707 (2020). DOI: 10.1021/acs.chemmater.0c03960


  • Yu-Ying Lin, Adrian Xiao Bin Yong, William J. Gustafson, Colin N. Reedy, Elif Ertekin, Jessica A. Krogstad, Nicola H. Perry. "Toward design of cation transport in solid-state battery electrolytes: structure-dynamics relationships", Curr Opin Solid State Mater Sci 24 100875 (2020). DOI: 10.1016/j.cossms.2020.100875


  • Jesse M. Adamczyk, Lídia C. Gomes, Jiaxing Qu, Grace A. Rome, Samantha M. Baumann, Elif Ertekin, Eric S. Toberer. "Native Defect Engineering in CuInTe2", Chem. Mater. 33 359-369 (2020). DOI: 10.1021/acs.chemmater.0c04041

2019

  • Taishan Zhu, Elif Ertekin. "Mixed phononic and non-phononic transport in hybrid lead halide perovskites: glass-crystal duality, dynamical disorder, and anharmonicity", Energy Environ. Sci. 12 216-229 (2019). DOI: 10.1039/C8EE02820F


  • Brenden R. Ortiz, Kiarash Gordiz, Lídia C. Gomes, Tara Braden, Jesse M. Adamczyk, Jiaxing Qu, Elif Ertekin, Eric S. Toberer. "Carrier density control in Cu2HgGeTe4 and discovery of Hg2GeTe4 via phase boundary mapping", J. Mater. Chem. A 7 621-631 (2019). DOI: 10.1039/C8TA10332A


  • Emil Annevelink, Elif Ertekin, Harley T. Johnson. "Grain boundary structure and migration in graphene via the displacement shift complete lattice", Acta Mater. 166 67-74 (2019). DOI: 10.1016/j.actamat.2018.12.030


  • Nicola H. Perry, Namhoon Kim, Elif Ertekin, Harry L. Tuller. "Origins and control of optical absorption in a nondilute oxide solid solution: Sr(Ti, Fe)O3–x perovskite case study", Chem. Mater. 31 1030-1041 (2019). DOI: 10.1021/acs.chemmater.8b04580


  • Ashwathi Iyer, Kara Kearney, Elif Ertekin. "Computational approaches to photoelectrode design through molecular functionalization for enhanced photoelectrochemical water splitting", ChemSusChem 12 1858-1871 (2019). DOI: 10.1002/cssc.201802514


  • Bin Ouyang, Tanmoy Chakraborty, Namhoon Kim, Nicola H. Perry, Tim Mueller, Narayana R. Aluru, Elif Ertekin. "Cluster Expansion Framework for the Sr(Ti1–xFex)O3–x/2 (0< x< 1) Mixed Ionic Electronic Conductor: Properties Based on Realistic Configurations", Chem. Mater. 31 3144-3153 (2019). DOI: 10.1021/acs.chemmater.8b04285


  • Cunming Liu, Yingqi Wang, Huifang Geng, Taishan Zhu, Elif Ertekin, David Gosztola, Sizhuo Yang, Jier Huang, Bin Yang, Keli Han, Sophie E Canton, Qingyu Kong, Kaibo Zheng, Xiaoyi Zhang. "Asynchronous photoexcited electronic and structural relaxation in lead-free perovskites", J. Am. Chem. Soc. 141 13074-13080 (2019). DOI: 10.1021/jacs.9b04557


  • Edmund Han, Jaehyung Yu, Kayla Nguyen, Elif Ertekin, Arend vanderZande, Pinshane Y. Huang. "Probing The Mechanical Properties of Few-Layer Graphene with Aberration-Corrected, Low-Voltage STEM", Microsc. Microanal. 25 1730-1731 (2019). DOI: 10.1017/S1431927619009383


  • Wenjie Yang, Quentin Hudspeth, Philippe K. Chow, Jeffrey M. Warrender, N. Ferdous, Elif Ertekin, G. Malladi, Austin J. Akey, Michael J. Aziz, J. S. Williams. "Atomistic mechanisms for the thermal relaxation of Au-hyperdoped Si", Phys. Rev. Appl 12 24015 (2019). DOI: 10.1103/PhysRevApplied.12.024015


  • Brenden R. Ortiz, Lídia C. Gomes, Jennifer R. Morey, Michal Winiarski, Mitchell Bordelon, John S. Mangum, Iain WH Oswald, Jose A. Rodriguez-Rivera, James R. Neilson, Stephen D. Wilson, Elif Ertekin, Tyrel M McQueen, Eric S Toberer. "New kagome prototype materials: discovery of KV3Sb5, RbV3Sb5, and CsV3Sb5", Phys. Rev. Mater. 3 94407 (2019). DOI: 10.1103/PhysRevMaterials.3.094407


  • Wenjie Yang, N. Ferdous, Peter J. Simpson, J. M. Gaudet, Quentin Hudspeth, Philippe K. Chow, Jeffrey M. Warrender, Austin J. Akey, Michael J. Aziz, E. Ertekin, J. S. Williams. "Evidence for vacancy trapping in Au-hyperdoped Si following pulsed laser melting", APL Mater. 7 101124 (2019). DOI: 10.1063/1.5124709


  • Elif Ertekin, Hannes Raebiger. "First principles methods for defects: state-of-the-art and emerging approaches", Characterisation and Control of Defects in Semiconductors 7 289-344 (2019). DOI: 10.1049/pbcs045e_ch7

2018

  • H. Sehitoglu, Y. Wu, E. Ertekin. "Elastocaloric effects in the extreme", Scr. Mater. 148 122-126 (2018). DOI: 10.1016/j.scriptamat.2017.05.017


  • Taishan Zhu, Krishnan Swaminathan-Gopalan, Kelly Stephani, Elif Ertekin. "Thermoelectric phonon-glass electron-crystal via ion beam patterning of silicon", Phys. Rev. B 97 174201 (2018). DOI: 10.1103/PhysRevB.97.174201


  • Kara Kearney, Ashwathi Iyer, Angus Rockett, Aleksandar Staykov, Elif Ertekin. "Multiscale computational design of functionalized photocathodes for H2 generation", J. Am. Chem. Soc. 140 50-53 (2018). DOI: 10.1021/jacs.7b10373


  • Ashwathi Iyer, Kara Kearney, Shohei Wakayama, Hirotoshi Odoi, Elif Ertekin. "Design strategy for the molecular functionalization of semiconductor photoelectrodes: A case study of p-Si (111) photocathodes for H2 generation", Langmuir 34 2959-2966 (2018). DOI: 10.1021/acs.langmuir.7b03948


  • Taishan Zhu, Krishnan Swaminathan‐Gopalan, Kevin J. Cruse, Kelly Stephani, Elif Ertekin. "Vibrational energy transport in hybrid ordered/disordered nanocomposites: Hybridization and avoided crossings of localized and delocalized modes", Adv. Funct. Mater. 28 1706268 (2018). DOI: 10.1002/adfm.201706268


  • Ashwathi Iyer, Elif Ertekin. "Light on the path", Nat Catal 1 240-241 (2018). DOI: 10.1038/s41929-018-0058-9


  • Brenden R. Ortiz, Wanyue Peng, Lídia C. Gomes, Prashun Gorai, Taishan Zhu, David M. Smiadak, G. Jeffrey Snyder, Vladan Stevanović, Elif Ertekin, Alexandra Zevalkink, Eric S Toberer. "Ultralow thermal conductivity in diamond-like semiconductors: selective scattering of phonons from antisite defects", Chem. Mater. 30 3395-3409 (2018). DOI: 10.1021/acs.chemmater.8b00890


  • Naheed Ferdous, Elif Ertekin. "Atomic scale origins of sub-band gap optical absorption in gold-hyperdoped silicon", AIP Adv. 8 55014 (2018). DOI: 10.1063/1.5023110


  • Shintaro Ida, Kenta Sato, Tetsuya Nagata, Hidehisa Hagiwara, Motonori Watanabe, Namhoon Kim, Yoshihito Shiota, Michio Koinuma, Sakae Takenaka, Takaaki Sakai, Elif Ertekin, Tatsumi Ishihara. "A Cocatalyst that Stabilizes a Hydride Intermediate during Photocatalytic Hydrogen Evolution over a Rhodium‐Doped TiO2 Nanosheet", Angew. Chem. 130 9211-9215 (2018). DOI: 10.1002/anie.201803214


  • Heonjae Jeong, Edmund G. Seebauer, Elif Ertekin. "First-principles description of oxygen self-diffusion in rutile TiO2: assessment of uncertainties due to enthalpy and entropy contributions", Phys. Chem. Chem. Phys. 20 17448-17457 (2018). DOI: 10.1039/C8CP02741B


  • Jangyup Son, Junyoung Kwon, SunPhil Kim, Yinchuan Lv, Jaehyung Yu, Jong-Young Lee, Huije Ryu, Kenji Watanabe, Takashi Taniguchi, Rita Garrido-Menacho, Nadya Mason, Elif Ertekin, Pinshane Y Huang, Gwan-Hyoung Lee, Arend M vanderZande. "Atomically precise graphene etch stops for three dimensional integrated systems from two dimensional material heterostructures", Nat Commun 9 3988 (2018). DOI: 10.1038/s41467-018-06524-3


  • Ryan T. Pekarek, Kara Kearney, Benjamin M. Simon, Elif Ertekin, Angus A. Rockett, Michael J. Rose. "Identifying Charge Transfer Mechanisms across Semiconductor Heterostructures via Surface Dipole Modulation and Multiscale Modeling", J. Am. Chem. Soc. 140 13223-13232 (2018). DOI: 10.1021/jacs.8b05057


  • Kara Kearney, Gabseok Seo, Toshinori Matsushima, Chihaya Adachi, Elif Ertekin, Angus Rockett. "Computational analysis of the interplay between deep level traps and perovskite solar cell efficiency", J. Am. Chem. Soc. 140 15655-15660 (2018). DOI: 10.1021/jacs.8b06002


  • Namhoon Kim, Nicola H. Perry, Elif Ertekin. "Atomic Modeling and Electronic Structure of Mixed Ionic–Electronic Conductor SrTi1–xFexO3–x/2+δ Considered as a Mixture of SrTiO3 and Sr2Fe2O5", Chem. Mater. 31 233-243 (2018). DOI: 10.1021/acs.chemmater.8b04284

2017

  • Ashwathi A. Iyer, Elif Ertekin. "Asymmetric response of ferroelectric/metal oxide heterojunctions for catalysis arising from interfacial chemistry", Phys. Chem. Chem. Phys. 19 5870-5879 (2017). DOI: 10.1039/C6CP06700J


  • Jaehyung Yu, Lucas K. Wagner, Elif Ertekin. "Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide", Phys. Rev. B 95 75209 (2017). DOI: 10.1103/PhysRevB.95.075209


  • Krishnan Swaminathan-Gopalan, Taishan Zhu, Elif Ertekin, Kelly A. Stephani. "Structural and thermal effects of ion-irradiation induced defect configurations in silicon", Phys. Rev. B 95 184109 (2017). DOI: 10.1103/PhysRevB.95.184109


  • Kara Kearney, Ashwathi Iyer, Angus Rockett, Aleksandar Staykov, Elif Ertekin. "Effect of surface coverage and composition on the stability and interfacial dipole of functionalized silicon", J. Phys. Chem. C 121 11312-11318 (2017). DOI: 10.1021/acs.jpcc.7b00791


  • Yan Wu, E. Ertekin, H. Sehitoglu. "Elastocaloric cooling capacity of shape memory alloys–Role of deformation temperatures, mechanical cycling, stress hysteresis and inhomogeneity of transformation", Acta Mater. 135 158-176 (2017). DOI: 10.1016/j.actamat.2017.06.012


  • Huseyin Sehitoglu, Y. Wu, S. Alkan, Elif Ertekin. "Plastic deformation of B2-NiTi–is it slip or twinning?", Philos. Mag. Lett. 97 217-228 (2017). DOI: 10.1080/09500839.2017.1316019


  • Namhoon Kim, Emily M. Turner, Yoonyoung Kim, Shintaro Ida, Hidehisa Hagiwara, Tatsumi Ishihara, Elif Ertekin. "Two-dimensional TiO2 nanosheets for photo and electro-chemical oxidation of water: predictions of optimal dopant species from first-principles", J. Phys. Chem. C 121 19201-19208 (2017). DOI: 10.1021/acs.jpcc.7b04725


  • Kara Kearney, Angus Rockett, Elif Ertekin. "Computational insights into charge transfer across functionalized semiconductor surfaces", Sci Technol Adv Mater 18 681-692 (2017). DOI: 10.1080/14686996.2017.1370962


  • Namhoon Kim, Pamela Pena Martin, Angus A. Rockett, Elif Ertekin. "First-principle study of the electronic structure and stability of reconstructed AgInSe2 (112) polar surfaces", IEEE J. Photovolt. 7 1781-1788 (2017). DOI: 10.1109/JPHOTOV.2017.2754061

2016

  • Namhoon Kim, Pamela Peña Martin, Angus A. Rockett, Elif Ertekin. "Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materials AgInSe2 and AuInSe2", Phys. Rev. B 93 165202 (2016). DOI: 10.1103/PhysRevB.93.165202


  • Taishan Zhu, Elif Ertekin. "Generalized Debye-Peierls/Allen-Feldman model for the lattice thermal conductivity of low-dimensional and disordered materials", Phys. Rev. B 93 155414 (2016). DOI: 10.1103/PhysRevB.93.155414


  • Dhruv Gelda, Jyothi Sadhu, Marc G. Ghossoub, Elif Ertekin, Sanjiv Sinha. "Reducing extrinsic damping of surface acoustic waves at gigahertz frequencies", J. Appl. Phys. 119 164301 (2016). DOI: 10.1063/1.4946848


  • Prashun Gorai, Edmund G. Seebauer, Elif Ertekin. "Mechanism and energetics of O and O2 adsorption on polar and non-polar ZnO surfaces", J. Chem. Phys. 144 184708 (2016). DOI: 10.1063/1.4948939


  • Prashun Gorai, Elif Ertekin, Edmund G. Seebauer. "Surface-assisted defect engineering of point defects in ZnO", Appl. Phys. Lett. 108 241603 (2016). DOI: 10.1063/1.4953878


  • Taishan Zhu, Elif Ertekin. "Phonons, localization, and thermal conductivity of diamond nanothreads and amorphous graphene", Nano Lett. 16 4763-4772 (2016). DOI: 10.1021/acs.nanolett.6b00557


  • Naheed Ferdous, Elif Ertekin. "Strontium ruthenate–anatase titanium dioxide heterojunctions from first-principles: Electronic structure, spin, and interface dipoles", J. Appl. Phys. 120 35302 (2016). DOI: 10.1063/1.4958861

2015

  • Shintaro Ida, Namhoon Kim, Elif Ertekin, Sakae Takenaka, Tatsumi Ishihara. "Photocatalytic reaction centers in two-dimensional titanium oxide crystals", J. Am. Chem. Soc. 137 239-244 (2015). DOI: 10.1021/ja509970z


  • Sungki Lee, Anoop R. Damodaran, Prashun Gorai, Nuri Oh, Jarrett A. Moyer, Ji-Hwan Kwon, Naheed Ferdous, Amish Shah, Zuhuang Chen, Eric Breckenfeld, R V K Mangalam, Paul V Braun, Peter Schiffer, Moonsub Shim, Jian‐Min Zuo, Elif Ertekin, Lane W Martin. "A Novel, Layered Phase in Ti‐Rich SrTiO3 Epitaxial Thin Films", Adv. Mater. 27 861-868 (2015). DOI: 10.1002/adma.201403602


  • Dinkar Nandwana, Elif Ertekin. "Ripples, strain, and misfit dislocations: structure of graphene–boron nitride superlattice interfaces", Nano Lett. 15 1468-1475 (2015). DOI: 10.1021/nl505005t


  • Dinkar Nandwana, Elif Ertekin. "Lattice mismatch induced ripples and wrinkles in planar graphene/boron nitride superlattices", J. Appl. Phys. 117 234304 (2015). DOI: 10.1063/1.4922504


  • Taishan Zhu, Elif Ertekin. "Resolving anomalous strain effects on two-dimensional phonon flows: The cases of graphene, boron nitride, and planar superlattices", Phys. Rev. B 91 205429 (2015). DOI: 10.1103/PhysRevB.91.205429


  • Jaehyung Yu, Lucas K. Wagner, Elif Ertekin. "Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide", J. Chem. Phys. 143 224707 (2015). DOI: 10.1063/1.4937421


  • Joshua A. Schiller, Lucas K. Wagner, Elif Ertekin. "Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo", Phys. Rev. B 92 235209 (2015). DOI: 10.1103/PhysRevB.92.235209


  • Garrett J. Pataky, Elif Ertekin, Huseyin Sehitoglu. "Elastocaloric cooling potential of NiTi, Ni2FeGa, and CoNiAl", Acta Mater. 96 420-427 (2015). DOI: 10.1016/j.actamat.2015.06.011

2014

  • Taishan Zhu, Elif Ertekin. "Phonon transport on two-dimensional graphene/boron nitride superlattices", Phys. Rev. B 90 195209 (2014). DOI: 10.1103/PhysRevB.90.195209

2013

  • Elif Ertekin, Lucas K. Wagner, Jeffrey C. Grossman. "Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the F-center defect in MgO", Phys. Rev. B 87 155210 (2013). DOI: 10.1103/PhysRevB.87.155210


  • Bonna K. Newman, Elif Ertekin, Joseph T. Sullivan, Mark T. Winkler, Matthew A. Marcus, Sirine C. Fakra, Meng-Ju Sher, Eric Mazur, Jeffrey C. Grossman, Tonio Buonassisi. "Extended X-ray absorption fine structure spectroscopy of selenium-hyperdoped silicon", J. Appl. Phys. 114 133507 (2013). DOI: 10.1063/1.4824279

2012

  • Elif Ertekin, Mark T. Winkler, Daniel Recht, Aurore J. Said, Michael J. Aziz, Tonio Buonassisi, Jeffrey C. Grossman. "Insulator-to-metal transition in selenium-hyperdoped silicon: observation and origin", Phys. Rev. Lett. 108 26401 (2012). DOI: 10.1103/PhysRevLett.108.026401


  • Elif Ertekin, Varadharajan Srinivasan, Jayakanth Ravichandran, Pim B. Rossen, Wolter Siemons, Arun Majumdar, Ramamoorthy Ramesh, Jeffrey C. Grossman. "Interplay between intrinsic defects, doping, and free carrier concentration in SrTiO3 thin films", Phys. Rev. B 85 195460 (2012). DOI: 10.1103/PhysRevB.85.195460

2011

  • Dmitri Schebarchov, Shaun C. Hendy, Elif Ertekin, Jeffrey C. Grossman. "Interplay of wetting and elasticity in the nucleation of carbon nanotubes", Phys. Rev. Lett. 107 185503 (2011). DOI: 10.1103/PhysRevLett.107.185503

2010

  • Shuo Chen, Elif Ertekin, D. C. Chrzan. "Plasticity in carbon nanotubes: Cooperative conservative dislocation motion", Phys. Rev. B 81 155417 (2010). DOI: 10.1103/PhysRevB.81.155417

2009

  • J. Cao, E. Ertekin, Varadharajan Srinivasan, W. Fan, S. Huang, H. Zheng, J. W. L. Yim, D. R. Khanal, D. F. Ogletree, J. C. Grossman, J. Wu. "Strain engineering and one-dimensional organization of metal–insulator domains in single-crystal vanadium dioxide beams", Nature Nanotech 4 732-737 (2009). DOI: 10.1038/nnano.2009.266


  • Elif Ertekin, D. C. Chrzan, Murray S. Daw. "Topological description of the Stone-Wales defect formation energy in carbon nanotubes and graphene", Phys. Rev. B 79 155421 (2009). DOI: 10.1103/PhysRevB.79.155421


  • Gavi E. Begtrup, Will Gannett, Jannik C. Meyer, Thomas D. Yuzvinsky, Elif Ertekin, Jeffrey C. Grossman, Alex Zettl. "Facets of nanotube synthesis: High-resolution transmission electron microscopy study and density functional theory calculations", Phys. Rev. B 79 205409 (2009). DOI: 10.1103/PhysRevB.79.205409


  • W. Fan, S. Huang, J. Cao, E. Ertekin, C. Barrett, D. R. Khanal, J. C. Grossman, J. Wu. "Superelastic metal-insulator phase transition in single-crystal VO2 nanobeams", Phys. Rev. B 80 241105 (2009). DOI: 10.1103/PhysRevB.79.205409

2008

  • Elif Ertekin, M. S. Daw, D. C. Chrzan. "Elasticity theory of topological defects in carbon nanotubes and graphene", Philos. Mag. Lett. 88 159-167 (2008). DOI: 10.1080/09500830701822104

2005

  • Elif Ertekin, P. Alex Greaney, D. C. Chrzan, Timothy D. Sands. "Equilibrium limits of coherency in strained nanowire heterostructures", J. Appl. Phys. 97 114325 (2005). DOI: 10.1063/1.1903106


  • Elif Ertekin, D. C. Chrzan. "Ideal torsional strengths and stiffnesses of carbon nanotubes", Phys. Rev. B 72 45425 (2005). DOI: 10.1103/PhysRevB.72.045425

1999

  • E. Ertekin, A. Lakhtakia. "Sculptured thin film Šolc filters for optical sensing of gas concentration", Eur. Phys. J. AP 5 45-50 (1999). DOI: 10.1051/epjap:1999110


  • Elif Ertekin, Vijayakumar C. Venugopal, Akhlesh Lakhtakia. "Effect of substrate and lid on the optical response of an axially excited slab of a dielectric thin‐film helicoidal bianisotropic medium", Microwave Opt Technol Lett 20 218-222 (1999). DOI: 10.1002/(SICI)1098-2760(19990205)