Publications


2019
  1. 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", Chemistry of Materials (2018). DOI: 10.1021/acs.chemmater.8b04284
  2. Taishan Zhu, Elif Ertekin. "Mixed phononic and non-phononic transport in hybrid lead halide perovskites: glass-crystal duality, dynamical disorder, and anharmonicity", Energy and Environmental Science (2019). DOI: 10.1039/C8EE02820F (selected as 2018 HOT Article)
  3. Brenden R Ortiz, Kiarash Gordiz, Lidia C Gomes, Tara Braden, Jesse M Adamczyk, Jiaxing Qu, Elif Ertekin and Eric Toberer. "Carrier density control in Cu2HgGeTe4 and discovery of Hg2GeTe4 via phase boundary mapping", J. Mater. Chem. A (2019). DOI: 10.1039/C8TA10332A
  4. Emil Annevelink, Elif Ertekin, Harley T. Johnson. "Grain boundary structure and migration in graphene via the displacement shift complete lattice", Acta Materialia (2019). DOI: 10.1016/j.actamat.2018.12.030
  5. Nicola H. Perry, Namhoon Kim, Elif Ertekin, and Harry Tuller. "Origins and Control of Optical Absorption in a Nondilute Oxide Solid Solution: Sr(Ti,Fe)O3-x Perovskite Case Study", Chem. Mater. (2019). DOI: 10.1021/acs.chemmater.8b04580
  6. (invited) Ashwathi Iyer, Kara Kearney, Elif Ertekin. "Computational approaches to photoelectrode design via molecular functionalization for enhanced photoelectrochemical water splitting", ChemSusChem (Special Issue on Water Splitting: From Theory to Practice), (2019). DOI: 10.1002/cssc.201802514
  7. Bin Ouyang, Tanmoy Chakraborty, Namhoon Kim, Nicola H. Perry, Tim Mueller, Narayan Aluru, Elif Ertekin. "A Cluster Expansion Framework for the Sr(Ti1-xFex)O3-x/2 (0 < x < 1) Mixed Ionic Electronic Conductor: Properties based on Realistic Configurations", Chemistry of Materials (2019). DOI: 10.1021/acs.chemmater.8b04285
  8. 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 (2019). DOI: 10.1021/jacs.9b04557
  9. W. Yang, Q. Hudspeth, P. K. Chow, J. M. Warrender, N. Ferdous, E. Ertekin, G. Malladi, A. J. Akey, M. J. Aziz, and J. S. Williams. "Atomistic Mechanisms for the Thermal Relaxation of Au-hyperdoped Si", Phys. Rev. Applied (2019). DOI: 10.1103/PhysRevApplied.12.024015
  10. Brenden R. Ortiz, Lidia C. Gomes, Jennifer R. Morey, Michal Winiarski, Mitchell Bordelon, John S. Mangum, Iain W. H. Oswald, Jose A. Rodriguez-Rivera, James R. Neilson, Stephen D. Wilson, Elif Ertekin, Tyrel M. McQueen, and Eric S. Toberer. "New kagome prototype materials: discovery of KV3Sb5, RbV3Sb5, and CsV3Sb5", Phys. Rev. Mater (2019). DOI: 10.1103/PhysRevMaterials.3.094407
  11. W. Yang, N. Ferdous, P. J. Simpson, J. M. Gaudet, Q. Hudspeth, P. K. Chow, J. M. Warrender, A. J. Akey, M. J. Aziz, E. Ertekin, and J. S. Williams. "Evidence for vacancy trapping in Au-hyperdoped Si following pulsed laser melting", APL Materials (2019). DOI: 10.1063/1.5124709
  12. Ran Gao, Abhinav C. P. Jain, Shishir Pandya, Yongqi Dong, Yakun Yuan, Hua Zhou, Liv R. Dedon, Vincent Thorton, 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", Advanced Functional Materials (2019). DOI: 10.1002/adma.201905178
  13. Edmund Han, Jaehyung Yu, Emil Annevelink, Jangyup Son, Dongyun A. Kang, Elif Ertekin, Pinshane Y. Huang, Arend M. van der Zande. "Ultrasoft slip-mediated bending in few-layer graphene", Nature Materials (2019). DOI: 10.1038/s41563-019-0529-7
  14. Elif Ertekin and Hannes Raebiger. "First-principles methods for defects: state-of-the-art and emerging approaches", in Characterisation and Control of Defects in Semiconductors, IET Publishing, 2019. [Book Chapter]
2018
  1. Kara Kearney*, Ashwathi Iyer*, Angus Rockett, Aleksandar Staykov, Elif Ertekin. "Multiscale Computational Design of Functionalized Photocathodes for H2 Generation", Journal of the American Chemical Society DOI: 10.1021/jacs.7b10373 (2018). (*equal contribution)
  2. Taishan Zhu, Krishnan Swaminathan-Gopalan, Kevin Cruse, Kelly Stephani, Elif Ertekin. "Vibrational energy transport in hybrid ordered/disordered nanocomposites: hybridization and avoided crossings of localized and delocalized modes", Advanced Functional Materials (2018). DOI: 10.1002/adfm.201706268
  3. 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 (2018). DOI: 10.1021/acs.langmuir.7b03948
  4. Ashwathi Iyer and Elif Ertekin. "Light on the Path", Nature Catalysis (News and Views) (2018). DOI: 10.1038/s41929-018-0058-9
  5. Brendan Ortiz, Wanyue Peng, Lidia C. Gomes, Prashun Gorai, Taishan Zhu, David M. Smiadak, G. Jeffrey Snyder, Vladan Stevanovic, Elif Ertekin, Alexandra Zevalkink, Eric S. Toberer. "Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects", Chem Mater (2018) DOI: 10.1021/acs.chemmater.8b00890
  6. 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
  7. Naheed Ferdous and Elif Ertekin. "Atomic scale origins of sub-band gap optical absorption in gold-hyperdoped silicon", AIP Advances (2018). DOI: 10.1063/1.5023110
  8. Shintaro Ida, Kenta Sato, Tetsuya Nagata, Hidehisa Hagiwara, Motonori Watanabe, Namhoon Kim, Yoshihito Shiota, Michio Koinuma, Sakae Takenaka, Elif Ertekin, Tatsumi Ishihara. "Cocatalyst stabilizes a hydride intermediate during photocatalytic hydrogen evolution over rhodium‐doped TiO2 nanosheet", Angewandte Chemie (2018). DOI: 10.1002/anie.201803214
  9. Heonjae Jeong, Edmund G. Seebauer, Elif Ertekin. "First-Principles Description of Oxygen Self-Diffusion in Rutile TiO2: Assessment of Uncertainties due to Energy and Entropy Contributions". Phys. Chem. Chem. Phys. (2018). DOI: 10.1039/C8CP02741B
  10. 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. van der Zande. "Atomically precise graphene etch stops for three dimensional integrated systems from two dimensional material heterostructures", Nature Communications (2018). DOI: 10.1038/s41467-018-06524-3
  11. Ryan T. Pekarek, Kara Kearney, Benjamin M. Simon, Elif Ertekin, Angus A. Rockett, and Michael J. Rose. "Identifying Charge Transfer Mechanisms across Semiconductor Heterostructures via Surface Dipole Modulation and Multiscale Modeling", J. Am. Chem. Soc. (2018). DOI: 10.1021/jacs.8b05057
  12. Kara Kearney, Gabseok Sao, Toshinori Matsushima, Chihaya Adachi, Elif Ertekin, and Angus Rockett. "Computational Analysis of the Interplay between Deep Level Traps and Perovskite Solar Cell Efficiency", J. Am. Chem. Soc. (2018). DOI: 10.1021/jacs.8b06002
2017
  1. Yan Wu, Elif Ertekin, Huseyin Sehitoglu. "Elastocaloric cooling capacity of shape memory alloys - Role of deformation temperatures, mechanical cycling, stress hysteresis and inhomogeneity of transformation", Acta Materialia (2017). DOI: 10.1016/j.actamat.2017.06.012
  2. Huseyin Sehitoglu, Yan Wu, Elif Ertekin. "Elastocaloric Effects in the Extreme" (Viewpoint Article), Scripta Materialia (2017). DOI: 10.1016/j.scriptamat.2017.05.017
  3. Kara Kearney, Ashwathi Iyer, Angus Rockett, Aleksandar Staykov, Elif Ertekin. "The Effect of Surface Coverage and Composition on the Stability and Interfacial Dipole of Functionalized Silicon", J. Phys. Chem. C. (2017) DOI: 10.1021/acs.jpcc.7b00791
  4. Krishnan Swaminathan-Gopalan, Taishan Zhu, Elif Ertekin, Kelly 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
  5. Ashwathi Iyer, Elif Ertekin. "Asymmetric response of ferroelectric/metal oxide heterojunctions for catalysis arising from interfacial chemistry", Phys. Chem. Chem. Phys. 19 5870 (2017). DOI: 10.1039/C6CP06700J
  6. Jaehyung Yu, Lucas Wagner, Elif Ertekin. "Fixed node diffusion Monte Carlo description of nitrogen defects in zinc oxide", Phys. Rev. B 95 075209 (2017). DOI: 10.1103/PhysRevB.95.075209
  7. Huseyin Sehitoglu, Yan Wu, Elif Ertekin. "Plastic deformation of B2-NiTi -- is it slip or twinning?", Phil. Mag. Lett. (2017). DOI: 10.1080/09500839.2017.1316019
  8. Namhoon Kim, Emily M. Turner, Yoonyoung Kim, Shintaro Ida, Hidehisa Hagiwara, Tatsumi Ishihara, and 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 (2017). DOI: 10.1021/acs.jpcc.7b04725
  9. (invited review) K. L. Kearney, Angus Rockett, Elif Ertekin. "Computational Insights into Charge Transfer Across Functionalized Semiconductor Surfaces", Science and Technology of Advanced Materials (2017). DOI: 10.1080/14686996.2017.1370962
  10. Namhoon Kim, Pamela Pena-Martin, Angus Rockett, Elif Ertekin. "First-principles study of the electronic structure and stability of reconstructed AgInSe2 (112) polar surfaces", IEEE Journal of Photovoltaics (2017). DOI: 10.1109/JPHOTOV.2017.2754061
2016
  1. Taishan Zhu, Elif Ertekin. "Phonons, localization, and thermal conductivity of diamond nanothreads and amorphous graphene", Nano Letters (accepted). DOI: 10.1021/acs.nanolett.6b00557
  2. Naheed Ferdous, Elif Ertekin. "Strontium ruthenate - anatase titanium dioxide heterojunctions from first-principles: electronic structure, spin, and interface dipoles", J. Appl. Phys 120 035302 (2016). DOI: 10.1063/1.4958861
  3. Prashun Gorai, Elif Ertekin, E. G. Seebauer, "Surface-assisted defect engineering of point defects in ZnO", Appl. Phys. Lett. 108 241603 (2016). DOI: 10.1063/1.4953878
  4. P. Gorai, E. G. Seebauer, and E. 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 .
  5. Dhruv Gelda, Jyothi Sadhu, Marc G. Chossoub, Elif Ertekin, and Sanjiv Sinha. "Reducing extrinsic damping of surface acoustic waves at gigahertz frequencies", J. Appl. Phys 119 164301 (2016). DOI: 10.1063/1.4946848 .
  6. Namhoon Kim, Pamela Pena Martin, Angus Rockett, E. 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 .
  7. Taishan Zhu, Elif Ertekin. "A 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 .
2015
  1. 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
  2. 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
  3. G. Pataky, E. Ertekin, H. Sehitoglu, "Elastocaloric cooling potential of NiTi, Ni2FeGa, and CoNiAl", Acta Materialia, (2015) DOI: 10.1016/j.actamat.2015.06.011.
  4. D. Nandwana and E. Ertekin, "Lattice mismatch induced ripples and wrinkles in planar graphene/boron nitride superlattices", J. Appl. Phys., DOI: 10.1063/1.4922504
  5. T. Zhu and E. Ertekin, "Resolving anomalous strain effects on two-dimensional phonon flows: the cases of graphene, boron nitride and planar superlattices", Phys. Rev. B. (2015) DOI: 10.1103/PhysRevB.91.205429.
  6. D. Nandwana and E. Ertekin, "Ripples, strain, and misfit dislocations: structure of graphene - boron nitride superlattice interfaces," Nano. Lett. (2015). DOI: 10.1021/nl505005t.
2014
  1. T. Zhu and E. Ertekin, "Phonon transport on two-dimensional graphene/boron-nitride superlattices," Phys. Rev. B. 90 195209 (2014). DOI: 10.1103/PhysRevB.90.195209.
  2. S. Lee, A.R. Damodaran, P. Gorai, N. Oh, J.A. Moyer, J.-H. Kwon, N. Ferdous, A. Shah, Z. Chen, E. Breckenfeld, R.V.K. Mangalam, P.V. Braun, P. Schiffer, M. Shim, J.-M. Zuo, E. Ertekin, and L.W. Martin, "A Novel, Layered Phase in Ti-Rich SrTiO3 Epitaxial Thin Films," Advanced Materials (2014). DOI: 10.1002/adma.201403602.
  3. Ida, S., N. Kim, E. Ertekin, S. Takenaka, T. Ishihara, "Photocatalytic reaction centers in two-dimensional titanium oxide crystals," J. Am. Chem. Soc. 137 239-244 (2015). DOI: 10.1021/ja509970z.
Prior to Illinois
  1. B. K. Newman, E. Ertekin, J. T. Sullivan, M. T. Winkler, M. A. Marcus, S. C. Fakra, M/ Sher, E. Mazur, J. C. Grossman, T. Buonassisi. "Extended X-ray absorption fine structure spectroscopy of selenium-hyperdoped silicon", Journal of Applied Physics 114 133507 (2013).
  2. E. Ertekin, L. Wagner, J. 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).
  3. E. Ertekin, V. Srinivasan, J. Ravichandran, P. Rossen, W. Siemons, A. Majumdar, R. Ramesh, and J. C. Grossman. “Interplay between intrinsic defects, doping, and free carrier concentration in SrTiO3 thin films”, Phys. Rev. B 85 195460 (2012).
  4. E. Ertekin, M. T. Winkler, D. Recht, A. J. Said, M. J. Aziz, T. Buonassisi, and J. C. Grossman. “Insulator-to-metal transition in selenium-hyperdoped silicon”, Phys. Rev. Lett. 108 026401 (2012).
  5. D. Schebarchov, S. Hendy, E. Ertekin, and J. C. Grossman. "Interplay of wetting and elasticity in the nucleation of carbon nanotubes", Phys. Rev. Lett. 107 185503 (2011).
  6. S. Chen, E. Ertekin, D. C. Chrzan. “Plasticity in carbon nanotubes: cooperative conservative dislocation motion”, Phys. Rev. B 81 155417 (2010).
  7. E. Ertekin, M.S. Daw, D.C. Chrzan. “Transferable continuum description of the Stone–Wales defect formation energy in graphene and carbon nanotubes”, Phys. Rev. B 79 155421 (2009).
  8. J. Cao, E. Ertekin, V. Srinivasan, S. Huang, W. Fan, 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 VO2 beams”, Nat. Nanotechnol. 4 732 (2009).
  9. 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. BRapid Commun. 80 241105(R) (2009).
  10. G. E. Begtrup, W. Gannett, J. C. Meyer, T. D. Yuzvinsky, B.M. Kessler, E. Ertekin, J. C. Grossman, A. Zettl. “Facets of nanotube synthesis: high–resolution electron microscopy study and density functional theory calculations”, Phys. Rev. B 79 205409 (2009).
  11. E. Ertekin, M.S. Daw, D.C. Chrzan. “Elasticity theory of topological defects in carbon nanotubes and graphene”, Phil. Mag. Lett. 88 159 (2008).
  12. E. Ertekin, D.C. Chrzan. “Ideal torsional strengths and stiffnesses of carbon nanotubes”, Phys. Rev. B 72 45425 (2005).
  13. E. Ertekin, P.A. Greaney, D.C. Chrzan, T.D. Sands. “Equilibrium limits of coherency in strained nanowire heterostructures”, J. Appl. Phys. 97 114325 (2005).
  14. E. Ertekin, P. A. Greaney, T. D. Sands, and D. C. Chrzan. "Equilibrium analysis of lattice-mismatched nanowire heterostructures", MRS Online Proceedings Library Archieve 737 (2002).
  15. E. Ertekin, A. Lakhtakia. “Optical interconnects realizable with thin-film helicoidal bianisotropic mediums”, Proc. R. Soc. Lon. Ser–A 457 817 (2001).
  16. E. Ertekin, V.C. Venugopal, A. Lakhtakia. “Effect of substrate and lid on the optical response of an axially excited slab of a dielectric thin-film helicoidal bianisotropic medium”, Microw. Opt. Techn. Lett. 20 218 (1999).
  17. E. Ertekin, A. Lakhtakia. “Sculptured thin film Solc filters for optical sensing of gas concentration”, Eur. Phys. J. - Appl. Phys. 5 45 (1999).