Publications

2022

W. Gong, T. Sun, H. Bai, S. Chowdhury, P. Chu, A. Aryal, J. Yu, H. Ling, J. P. Perdew, Q. Yan, "Incorporation of density scaling constraint in density functional design via contrastive representation learning", arXiv:2205.15071 (2022)
H. Tang, S. Neupane, Q. Yan, A. Ruzsinszky, “Density Functional Theory Study of Controllable Optical Absorptions and Magneto-Optical Properties of Magnetic CrI3 Nanoribbons: Implications for Compact 2D Magnetic Devices”, ACS Appl. Nano Mater. in press (2022)
Y. Huang, W. Gong, G. Zhang, Z. Li, H. Lin, Q. Yan, S. Ren, “Dimensional Transformation of Molecular Magnetic Materials” ACS Nano 16, 13232 (2022)
C. Becher, W. Gao, S. Kar, C. Marciniak, T. Monz, J. G. Bartholomew, P. Goldner, H. Loh, E. Marcellina, K. E. J. Goh, T. S. Koh, B. Weber, Z. Mu, J.-Y. Tsai, Q. Yan, S. Gyger, S. Steinhauer, V. Zwiller, "2022 Roadmap for Materials for Quantum Technologies", arXiv:2202.07309 (2022)
Y. Hu, W. Gong, S. Wei, S. Khuje, Y. Huang, Z. Li, Y. C. Li, F. Yao, Q. Yan, S. Ren "Lithiating Magneto-Ionics in Rechargeable Battery", PNAS 119, e2122866119 (2022)
J.-Y. Tsai, J. Pan, H. Lin, A. Bansil, Q. Yan, “Antisite defect qubits in monolayer transition metal dichalcogenides”, Nat. Commun. 13, 492 (2022)
A. Sheng, S. Khuje, J. Yu, T. Parker, J.-Y. Tsai, L. An, Y. Huang, Z. Li, C.-G. Zhuang, L. Kester, Q. Yan, S. Ren, "Copper Nanoplates for Printing Flexible High-Temperature Conductors", ACS Appl. Nano Mater. 5, 4028 (2022)
H. Bai, P. Chu, J. Y. Tsai, N. Wilson, X. Qian, Q. Yan, H. Ling, “Graph Neural Network for Hamiltonian-Based Material Property Prediction”, Neural Comput. Applic. 34, 4625 (2022)

2021

M. Richter, E. Peterson, L. Zhou, A. Shinde, P. Newhouse, Q. Yan, S. Fackler, J. Yano, J. Cooper, K. Persson, J. Neaton, J. Gregoire, “Band Edge Energy Tuning Through Electronic Character Hybridization in Ternary Metal Vanadates”, Chem. Mater. 33, 7242-7253 (2021)
H. R. Banjade, S. Hauri, S. Zhang, F. Ricci, W. Gong, G. Hautier, S. Vucetic, Q. Yan, “Structure motif centric learning framework for inorganic crystalline systems”, Sci. Adv. 7, eabf1754 (2021)
W. Gong, Q. Yan, “Graph-based deep learning frameworks for molecules and solid-state materials”, Comput. Mater. Sci. 195, 110332 (2021)
Y. F. Zhang, J. Pan, H. Banjade, J. Yu, H. Lin, A. Bansil, S. Du, Q. Yan, “Two-dimensional MX Dirac materials and quantum spin Hall insulators with tunable electronic and topological properties”, Nano Res. 14, 584 (2021) (Selected as Cover Article)
H. R. Banjade, J. Pan, Q. Yan, “Monolayer 2D semiconducting tellurides for high-mobility electronics”, Phys. Rev. Mater. 5, 014005 (2021)
N. H. Attanayake, H. R. Banjade, A. C. Thenuwara, B. Anasori, Q. Yan, D. R. Strongin, “Electrocatalytic CO2 reduction on Earth Abundant 2D Mo2C and Ti3C2 MXenes”, Chem. Commun. 57, 1675 (2021)

2020

F. Hu, S. C. Abeyweera, J. Yu, D. Zhang, Y. Wang, Q. Yan, Y. Sun, “Quantifying Electrocatalytic Reduction of CO2 on Twin Boundaries”, Chem 6, 3007 (2020)
L. Zhang, J. Pan, Q. Yan, Z. Hu, “Computational Study of the Novel 2D Ferromagnetic Metal: Ce2C Monolayer”, Phys. Status Solidi RRL, 14, 2000324 (2020)
J. Pan, Y. F. Zhang, J. Zhang, H. Banjade, J. Yu, L. Yu, S. Du, A. Ruzsinszky, Z. Hu, Q. Yan, “Auxetic two-dimensional transition metal selenides and halides” npj Comput. Mater. 6, 154 (2020)
J. Pan, J. B. Yu, Y. F. Zhang, S. Du, A. Janotti, C. X. Liu, Q. Yan, “Quantum anomalous Hall effect in two-dimensional magnetic insulator heterojunctions” npj Comput. Mater. 6, 152 (2020)
S. C. Abeyweera, J. Yu, J. P. Perdew, Q. Yan, Y. Sun, “Hierarchically 3D Porous Ag Nanostructures Derived from Silver Benzenethiolate Nanoboxes: Enabling CO2 Reduction with a Near-Unity Selectivity and Mass-Specific Current Density over 500 A/g” Nano Lett. 20, 2806 (2020)

2019

C. Li, N. Ku, Y. Liu, J. Pan, B. Chai, F. Hu, M. Kornecki, Q. Yan, R. Brennan, S. Ren, “Magnetically active transition metal cation-substituted alumina” Nanotechnology 31, 105703 (2019)
L. Yu, A. Ruzsinszky, Q. Yan, “Chemisorption Can Reverse Defect–Defect Interaction on Heterogeneous Catalyst Surfaces”, J. Phys. Chem. Lett. 10, 7311 (2019)
L. Yu, Q. Yan, and A. Ruzsinszky, “Key role of antibonding electron transfer in bonding on solid surfaces”, Phys. Rev. Materials 3, 092801 (2019)
J. Zeng, Y. F. Zhang, W. Qin, P. Cui, Q. Yan, Z. Zhang, “Varying topological properties of two-dimensional honeycomb lattices composed of endohedral fullerenes”, Phys. Rev. B 100, 045143 (2019)
N. K. Nepal, L. Yu, Q. Yan, and A. Ruzsinszky, “First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides”, Phys. Rev. Materials, 3, 073601 (2019)
W Zhang, Y Hu, J Pan, J Zhang, J Cui, Q Yan, S Ren, “High current carrying and thermal conductive copper-carbon conductors”, Nanotechnology, 30, 185701 (2019)
Y. Sun, J. Pan, Z. Zhang, K. Zhang, J. Liang, W. Wang, Z. Yuan, Y. Hao, Y. Hao, B. Wang, J. Wang, Y. Wu, J. Zheng, L. Jiao, S. Zhou, K. Liu, C. Cheng, W. Duan, Y. Xu, Q. Yan, K. Liu, “Elastic Properties and Fracture Behaviors of Biaxially-Deformed, Polymorphic MoTe2”, Nano Lett., 19, 761 (2019)

2018

A. C. Thenuwara, L. Dheer, N. H. Attanayake, Q. Yan, U. V. Waghmare, D. R. Strongin, “Co-Mo-P Based Electrocatalyst for Superior Reactivity in the Alkaline Hydrogen Evolution Reaction”, Chem. Cat. Chem. 10, 4832 (2018)
Q. Zhou, P. Tang, S. Liu, J. Pan, Q. Yan, S. -C. Zhang, “Learning atoms for materials discovery”, PNAS, 115, E6411 (2018)
D. Lee, H. Wang, B. A. Noesges, T. J. Asel, J. Pan, J.-W. Lee, Q. Yan, L. J. Brillson, X. Wu, C.-B. Eom, “Identification of a functional point defect in SrTiO3”, Phys. Rev. Mat. 2, 060403 (2018)
J. Pan, Q. Yan, “Data-driven material discovery for photocatalysis: a short review”, J. Semicond. 7, 071001 (2018)
S. K. Suram, L. Zhou, A. Shinde, Q. Yan, J. Yu, M. Umehara, H. S. Stein, J. B. Neaton, J. M. Gregoire, “Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes”, Chem. Commun. 54, 4625 (2018)

2017

S. F. Weber, R. Chen, Q. Yan, J. B. Neaton, “Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations”, Phys. Rev. B 96, 235145 (2017)
C. F. Wu, H. Wang, Q. Yan, T. R. Wei, J. F. Li, “Doping of thermoelectric PbSe with chemically inert secondary phase nanoparticles” J. Mater. Chem. C 5, 10881 (2017)
J. Wang, X. Sui, W. Shi, J. Pan, S. Zhang, F. Liu, S.-H. Wei, Q. Yan, B. Huang, “Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu3Te2 Family”, Phys. Rev. Lett. 119, 256402 (2017)
A. Thenuwara, N. Attanayake, J. Yu, J. Perdew, E. Elzinga, Q. Yan, D. Strongin, “Cobalt Intercalated Layered NiFe Double Hydroxides for the Oxygen Evolution Reaction”, J. Phys. Chem. B 122, 847 (2017)
A. Shinde, S. Suram, Q. Yan, L. Zhou, A. Singh, J. Yu, K. Persson, J. B. Neaton, J. Gregoire, “Discovery of manganese-based solar fuels photoanodes via integration of electronic structure calculations, Pourbaix stability modeling, and high throughput experiments”, ACS Energy Lett. 2, 2307 (2017)
C. Jones, C. H. Teng, Q. Yan, P. C. Ku, E. Kioupakis, “Impact of carrier localization on recombination in InGaN quantum wells and the efficiency of nitride light-emitting diodes: Insights from theory and numerical simulations”, Appl. Phys. Lett. 111, 113501 (2017)
L. Yu, Q. Yan, A. Ruzsinszky, “Negative Poisson’s Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides”, Nat. Comm. 8, 15224 (2017)
Q. Yan, J. Yu, S. K. Suram, L. Zhou, A. Shinde, P. Newhouse, W. Chen, G. Li, K. A. Persson, J. M. Gregoire, J. B. Neaton, “Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment”, PNAS, 114, 3040 (2017)
Y. S. Guan, Z. Zhang, J. Pan, Q. Yan, S. Ren, “Rational design of molecular crystals for enhanced charge transfer properties”, J. Mat. Chem. C 5, 12338 (2017)

2016

C. Freysoldt, B. Lange, J. Neugebauer, Q. Yan, J. L. Lyons, A. Janotti, C. G. Van de Walle, “Electron and chemical reservoir corrections for point-defect formation energies”, Phys. Rev. B 93, 165206 (2016)
A. Shinde, G. Li, L. Zhou, D. Guevarra, S. K. Suram, F. M. Toma, Q. Yan, J. A. Haber, J. B. Neaton, J. M. Gregoire, “The role of the CeO2/BiVO4 interface in optimized Fe–Ce oxide coatings for solar fuels photoanodes”, J. Mater. Chem. A. 4, 14356 (2016)
L. Zhou, Q. Yan, J. Yu, R. J. Jones, N. Becerra-Stasiewicz, S. K. Suram, A. Shinde, D. Guevarra, J. B. Neaton, K. A Persson, J. M. Gregoire, “Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation”, Phys. Chem. Chem. Phys. 18, 9349 (2016)

Before 2016

L. Zhou, Q. Yan, A. Shinde, D. Guevarra, P. F. Newhouse, N. Becerra‐Stasiewicz, S. M. Chatman, J. A Haber, J. B. Neaton, J. M. Gregoire, “High Throughput Discovery of Solar Fuels Photoanodes in the CuO–V2O5 System”, Adv. Energy Mater. 5, 1500968 (2015)
Highlighted by the Joint Center for Artificial Photosynthesis.
C. Pan, Q. Yan, H. Fu, Y. Zhao, Y. Wu, C. G. Van de Walle, S. Nakamura, S. P. DenBaars, “High optical power and low-efficiency droop blue light-emitting diodes using compositionally step-graded InGaN barrier”, Electronics Lett. 51, 1187 (2015)
Q. Yan, G. Li, P. F. Newhouse, J. Yu, K. Persson, J. M. Gregoire, J. B. Neaton, “Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting”, Adv. Energy Mater. 5, 1401840 (2015)
Highlighted by the Joint Center for Artificial Photosynthesis.
J. Yu, Q. Yan, W. Chen, A. Jain, J. B. Neaton and K. Persson, “First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst”, Chem. Commun. 51, 2867 (2015)K. Liu, Q. Yan, M. Chen, W. Fan, Y. Sun, J. Suh, D. Fu, S. Lee, J. Zhou, S. Tongay, J. Ji, J. B. Neaton, J. Wu, “Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS2, WS2, and Their Bilayer Heterostructures”, Nano Lett. 14, 5097 (2014)
Q. Yan, E. Kioupakis, D. Jena, and C. G. Van de Walle, “First-principles study of high-field related electronic behavior of group-III nitrides”, Phys. Rev. B 90, 121201(R) (2014)
P. M. McBride, Q. Yan, and C. G. Van de Walle, “Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes”, Appl. Phys. Lett. 105, 083507 (2014)
Q. Yan, P. Rinke, A. Janotti, M. Scheffler, C. G. Van de Walle, “Effects of strain on the band structure of wurtzite group-III nitrides”, Phys. Rev. B 90, 125118 (2014)Q. Yan, A. Janotti, M. Scheffler, Chris G. Van de Walle, “Origins of optical absorption and emission lines in AlN”, Appl. Phys. Lett. 105, 111104 (2014)
A. Alkauskas, Q. Yan, C. G. Van de Walle, “First-principles theory of nonradiative carrier capture via multiphonon emission”, Phys. Rev. B 90, 075202 (2014)

Selected as "Editor's suggestions" on Phys. Rev. B.

N. Wang, D. West, J. Liu, J. Li, Q. Yan, B. L. Gu, S. B. Zhang, W. H. Duan, “Microscopic origin of the p-type conductivity of the topological crystalline insulator SnTe and the effect of Pb alloying”, Phys. Rev. B 89, 045142 (2014)
E. Kioupakis, Q. Yan, and C. G. Van de Walle, “Temperature and carrier-density dependence of Auger and radiative recombination in nitride optoelectronic devices”, New J. Phys. 15, 125006 (2013)
M. S. Miao, Q. Yan, C. G. Van de Walle, “Electronic structure of a single-layer InN quantum well in a GaN matrix”, Appl. Phys. Lett. 102, 102103 (2013)
Y. Zhao, Q. Yan, D. Feezell, K. Fujito, C. G. Van de Walle, J. S. Speck, S. P. DenBaars, S. Nakamura, “Optical polarization characteristics of semipolar (30-31) and (30-3-1) InGaN/GaN light-emitting diodes”, Opt. Express 21, A53 (2013)
E. Kioupakis, Q. Yan, and C. G. Van de Walle, “Interplay of polarization fields and Auger recombination in the efficiency droop of nitride light-emitting diodes”, Appl. Phys. Lett. 101, 231107 (2012)
M. S. Miao, Q. Yan, C. G. Van de Walle, W. K. Lou, L. L. Li, and K. Chang, “Polarization-driven topological insulator transition in a GaN/InN/GaN quantum well”, Phys. Rev. Lett. 109, 186803 (2012)
Q. Yan, P. Rinke, M. Scheffler, and C. G. Van de Walle, “Strain effects and band parameters in MgO, ZnO and CdO”, Appl. Phys. Lett. 101, 152105 (2012)
Y. Kawaguchi, C. Y. Huang, Y. R. Wu, Q. Yan, C. C. Pan, Y. Zhao, S. Tanaka, K. Fujito, D. Feezell, C. G. Van de Walle, S. P. DenBaars, and S. Nakamura "Influence of Polarity on Carrier Transport in Semipolar Multiple-Quantum-Well (20-21) and (20-2-1) Light-Emitting Diodes", Appl. Phys. Lett. 100, 23111 (2012)

"Appl. Phys. Lett. Editor’s Picks of the Year Award" in 2012.

"Research Highlights" of American Institute of Physics and Top 20 most downloaded articles on Appl. Phys. Lett. in June 2012.

Y. Zhao, Q. Yan, C. Y. Huang, S. C. Huang, P. S. Hsu, S. Tanaka, C. C. Pan, Y. Kawaguchi, K. Fujito, C. G. Van de Walle, J. S. Speck, S. P. DenBaars, S. Nakamura, and D. Feezell, “Indium incorporation and emission properties of nonpolar and semipolar InGaN quantum wells”, Appl. Phys. Lett. 100, 201108 (2012)
C. Roberts, Q. Yan, M. S. Miao, and C. G. Van de Walle, “Confinement effects on valence-subband character and polarization anisotropy in (11-22) semipolar InGaN/GaN quantum wells”, J. Appl. Phys. 111, 073113 (2012);
Q. Yan, A. Janotti, M. Scheffler, and C. G. Van de Walle, “Role of nitrogen vacancies in the luminescence of Mg-doped GaN”, Appl. Phys. Lett. 100, 142110 (2012)

Top 20 most downloaded articles on Appl. Phys. Lett. in April 2012.

C. Y. Huang, Q. Yan, Y. Zhao, K. Fujito, D. Feezell, C. G. Van de Walle, J. S. Speck, S. P. DenBaars, S. Nakamura, “Influence of Mg-doped barriers on semipolar (20-21) multiple-quantum-well green light-emitting diodes”, Appl. Phys. Lett. 99, 141114 (2011)
Y. Zhao, S. Tanaka, Q. Yan, C. Y. Huang, R. B. Chung, C. C. Pan, K. Fujito, D. Feezell, C. G. Van de Walle, J. S. Speck, S. P. DenBaars, and S. Nakamura, “High optical polarization ratio from semipolar (20-2-1) blue-green InGaN/GaN light-emitting diodes”, Appl. Phys. Lett. 99, 051109 (2011)
P. G. Moses, M. S. Miao, Q. Yan, and C. G. Van de Walle, “Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN”, J. Chem. Phys. 134, 084703 (2011)
Q. Yan, P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler, and C. G. Van de Walle, “Band parameters and strain effects in ZnO and group-III nitrides”, Semi. Sci. Tech. 26, 014037 (2011)

Selected as a "Highlight of 2011" in Semi. Sci. Tech.

Q. Yan, P. Rinke, M. Scheffler, and C. G. Van de Walle, “Role of strain in polarization switching in semipolar InGaN/GaN quantum wells”, Appl. Phys. Lett. 97, 181102 (2010)
Q. Yan, P. Rinke, M. Scheffler, and C. G. Van de Walle, “Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN”, Appl. Phys. Lett. 95, 121111 (2009)
B. Huang, Q. Yan, Z. Li, W. H. Duan, “Towards graphene nanoribbon-based electronics”, Front. Phys. China. 4, 269 (2009)
J. Yu, Z. Wu, Z. Liu, Q. Yan, J. Wu and W. H. Duan, “Phase diagram of ferroelectric BaTiO3 ultrathin films under open-circuit conditions”, J. Phys.: Condens. Matter 20, 135203 (2008)
B. Huang, Q. Yan, G. Zhou, J. Wu, B. L. Gu, W. H. Duan, and F. Liu, “Making a field effect transistor on a single graphene nanoribbon by selective doping”, Appl. Phys. Lett. 91, 253122 (2007)
Q. Yan, B. Huang, J. Yu, F. Zheng, J. Zang, J. Wu, B. L. Gu, F. Liu, and W. H. Duan, “Intrinsic current-voltage characteristics of graphene nanoribbon transistors and effect of edge doping”, Nano Lett. 7, 1469 (2007)
H. Liu, G. Zhou, Q. Yan, J. Wu, B. L. Gu, W. H. Duan and D. L. Zhao, “Structural and electronic properties of fluorinated double-walled boron nitride nanotubes: Effect of interwall interaction”, Phys. Rev. B 75, 125410 (2007)
Q. Yan, G. Zhou, S. Hao, J. Wu, and W. Duan, “Mechanism of nanoelectronic switch based on telescoping carbon nanotubes”, Appl. Phys. Lett. 88, 173107 (2006)
Q. Yan, J. Wu, G. Zhou, W. Duan, and B. L. Gu, “Ab initio study of transport properties of multiwalled carbon nanotubes”, Phys. Rev. B 72, 155425 (2005)

Book Chapters

E. Kioupakis, P. Rinke, A. Janotti, Q. Yan, C. G. Van de Walle “Energy Conversion: Solid State Lighting”, Pages, 231-259, Publisher: John Wiley & Sons Ltd (2013)

Patents

"Antisite Defect Qubits in Monolayer Transition Metal Dichalcogenides" , TTD2022-025, J.-Y. Tsai, J. Pan, H. Lin, A. Bansil, Q. Yan, June 30, 2022
“Opto-electrical devices with reduced efficiency droop and forward voltage” WO 2013049817 A1, S. Nakamura, S. P. Denbaars, S. Tanaka, D. F. Feezell, Y. Zhao, C. C. Pan, C. G. Van de Walle, F. Wu, and Q. Yan, Apr 4, 2013