Publications


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
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).