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* denotes correspondence authors;
# denotes co-first authors.
52. J. Yu*, G. Fiorin, H. Peng, M. L. Klein, and J. P. Perdew, "Different bonding type along each crystallographic axis: Computational study of Poly(p-phenylene terephthalamide)", Phys. Rev. Materials 4, 055601 (2020).
51. T. Li, Y. Li, H. Peng*, and L. Zhang*, "Dopability of divalent tin containing phosphates for p-type transparent conductors", Phys. Rev. Materials 3, 124606 (2019).
50. P. Cui, J. Zeng, H. Peng, J.-H. Choi, Z. Li, C. Zeng, C.-K. Shih, J. Perdew, and Z. Zhang, "Predictive design of intrinsic half-metallicity in zigzag tungsten dichalcogenide nanoribbons", Phys. Rev. B 100, 195304 (2019).
49. A. Patra, H. Peng, J. Sun, and J. P. Perdew, "Re-thinking CO adsorption on transition-metal surfaces: Density-driven error?" Phys. Rev. B 100, 035442 (2019).
48. S. Afsari, P. Yasini, H. Peng, J. P. Perdew, and E. Borguet*, "Anisotropic conductivity at the single molecule scale", Angew. Chem. Int. Ed. 58, 2 (2019).
47. P. Yasini#, S. Afsari#, H. Peng#, P. Pikma, J. P. Perdew, and E. Borguet*, "Potential-Induced High-Conductance Transport Pathways through Single-Molecule Junctions", J. Am. Chem. Soc., 141, 10109 (2019).
46. P. Ndione, E. Ratcliff, S. Dey, E. Warren, H. Peng, A. Holder, S. Lany, B. Gorman, M. Al-Jassim,T. Deutsch, A. Zakutayev, D. S. Ginley, "High-Throughput Experimental Study of Wurtzite Mn1–xZnxO Alloys for Water Splitting Applications", ACS Omega 4, 7436 (2019).
45. Y. Zhang, D. Kitchaev, J. Yang, T. Chen, H. Peng*, G. Cedar, J. P. Perdew, and J. Sun*, “Efficient first-principles predictions of solid stability: Towards chemical accuracy”, npj Comp. Mater. 4, 9 (2018).
44. I. G. McKendry, A. C. Thenuwara, S. L. Shumlas, H. Peng, Y. V. Aulin, P. R. Chinnam, E. Borguet, D. R. Strongin, and M. J. Zdilla*, "Systematic doping of cobalt into layered manganese oxide sheets substantially enhances water oxidation catalysis", Inorg. Chem. 57, 557 (2018).
43. F. W. de Souza Lucasa, H. Peng, S. Johnston, P. C. Dippo, S. Lany, L. H. Mascarob, and A. Zakutayeva, "Characterization of defects in copper antimony disulfide", J. Mater. Chem. A 5, 21986 (2017).
42. H. Peng* and J. P. Perdew, "Synergy of van der Waals and self-interaction corrections in transition metal oxides", Phys. Rev. B: Rapid Communications 96, 100101(R) (2017).
41. H. Peng*, I. G. McKendry, R. Ding, A. C. Thenuwara, Q. Kang, S. Shumlas, D. R. Strongin, M. J. Zdilla, and J. P. Perdew*, "Redox properties of birnessite from a defect perspective”, Proc. Natl. Acad. Sci. U.S.A. 114, 9523 (2017).
40. Y. Yu, Y. Yu, L. Huang, H. Peng, L. Xiong, and L. Cao, "Giant gating tunability of refractive index in transition metal dichalcogenide monolayers", Nano Lett. 17, 3613 (2017).
39. A. Holder*, S. Siol, P. F. Ndione, H. Peng, A. Deml, B. Matthews, L. Schelhas, M. Toney, R. Gordon, W. Tumas, B. Gorman, J. Tate, A. Zakutayev, and S. Lany*, "Novel phase diagram behavior and materials design of heterostructural semiconductor alloys", Sci. Adv. 3, e1700270 (2017).
38. J. P. Perdew*, W. Yang, K. Burke, Z. Yang, E. K. U. Gross, M. Scheffler, G. E. Scuseria, T. M. Henderson, I. Y. Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Trushin, and A. Goerling "Understanding band gaps of solids in generalized Kohn-Sham theory", Proc. Natl. Acad. Sci. U.S.A. 114, 2801 (2017).
37. H. Peng*, and J. P. Perdew, "Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials", Phys. Rev. B: Rapid Communications 95, 081105(R) (2017).
36. A. Goyal*, P. Gorai, H. Peng, S. Lany, and V. Stevanovic*, "A computation framework for automation of point defect calculations", Comp. Mater. Sci. 130, 1 (2017). (Editor’s Choice)
35. A. W. Welch, L. L. Baranowski, H. Peng, H. Hempel, R. Eichberger, T. Unold, S. Lany, C. Wolden, A. Zakutayev*, "Trade-offs in thin film solar cells with layered chalcostibite photovoltaic absorbers", Adv. Energy Mater. 7, 1601935 (2017).
34. I. McKendry, A. Thenuwara, J. Sun, H. Peng, J. P. Perdew, D. R. Strongin*, and M. J. Zdilla*, "Water oxidation catalyzed by cobalt oxide supported on the mattagamite phase of CoTe2", ACS Catal. 6, 7393 (2016).
33. A. Bikowski, A. Holder, H. Peng, A. Norman, S. Lany, and A. Zakutayev*, "Synthesis and Characterization of (Sn,Zn)O alloys for solar energy conversion", Chem. Mater. 28, 7765 (2016).
32. H. Peng, A. Bikowski, A. Zakutayev, and S. Lany, "Pathway to oxide photovoltaics via band-structure engineering of SnO", APL Mater. 4, 106103 (2016).
31. J. Sun, J. P. Perdew, Z.-H. Yang, and H. Peng, "Near-locality of exchange and correlation density functionals for 1- and 2-electron systems," J. Chem. Phys. 144, 191101 (2016).
30. H. Peng*, Z.-H. Yang, J. P. Perdew, and J. Sun, "Versatile van der Waals density functional based on a meta-generalized gradient approximation", Phys. Rev. X 6, 041005 (2016).
29. Z.-H. Yang, H. Peng, J. Sun, and J. P. Perdew, "More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme," Phys. Rev. B 93, 205205 (2016).
28. J. Sun*, R. C. Remsing, Y. Zhang, Z. Sun, A. Ruzsinszky, H. Peng, Z. Yang, A. Paul, U. Waghmare, X. Wu, M. L. Klein, and J. P. Perdew, "Accurate first-principles structures and energies of diversely-bonded systems from an efficient density functional", Nature Chem. 8, 831 (2016).
27. D. A. Kitchaev, H. Peng, Y. Liu, J. Sun, J. P. Perdew, and G. Ceder*, "Energetics of MnO2 polymorphs in density functional theory", Phys. Rev. B 93, 045132 (2015).
26. B. Ortiz*, H. Peng, A. Lopez, P. Parilla, S. Lany, and E. Toberer, "Effect of extended strain fields on point defect phonon scattering in thermoelectric materials", Phys. Chem. Chem. Phys. 17, 19410 (2015).
25. H. Peng, P. Ndione, A. Zakutayev, D. S. Ginley, and S. Lany, "Design of semiconducting tetrahedral Mn1-xZnxO alloys and their application to solar water splitting", Phys. Rev. X 5, 021016 (2015).
24. H. Peng*, J. D. Perkins, and S. Lany*, "Multivalency of group 15 dopants in SnO2", Chem. Mater. 26, 4876 (2014).
23. A. R. Nagaraja, K. H. Stone, M. F. Toney, H. Peng, S. Lany, and T. O. Mason*, "Experimental characterization of a theoretically-designed candidate p-type transparent conducting oxide: Li-doped Cr2MnO4", Chem. Mater. 26, 4598 (2014).
22. P. P. Zawadzki, L. L. Baranowski, H. Peng, E. Toberer, D. S. Ginley, W. Tumas, A. Zakutayev*, and S. Lany*, "Evaluation of photovoltaic materials within the Cu-Sn-S family", Appl. Phys. Lett. 103, 253902 (2013).
21. H. Peng, D. O. Scanlon, V. Stevanovic, J. Vidal, G. W. Watson, and S. Lany, "Convergence of density and hybrid functional defect calculations for compound semiconductors", Phys. Rev. B 88, 125201 (2013).
20. H. Peng*, and S. Lany*, "Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation", Phys. Rev. B 87, 174113 (2013).
19. J. Im*, G. Trimarchi, H. Peng, A. J. Freeman, V. Cloet, A. Raw, and K. R. Poppelmeier, "KAg11(VO4)4 as a candidate p-type transparent oxide", J. Chem. Phys. 138, 194703 (2013).
18. H. Peng*, A. Zakutayev, S. Lany, T. R. Paudel, M. d'Avezac, P. F. Ndione, J. D. Perkins, D. S. Ginley, A. R. Nagaraja, N. H. Perry, T. O. Mason, and A. Zunger, "Li-doped Cr2MnO4: A new p-type transparent conducting oxides by Computational Materials Design", Adv. Funct. Mater. 23, 5267 (2013).
17. H. Peng, J. Li*, and S.-H. Wei, "Chemical trends of magnetic interaction in Mn-doped III-V semiconductors", Appl. Phys. Lett. 102, 122409 (2013).
16. E. M. Hopper, H. Peng, S. Hawks, A. J. Freeman, and T. O. Mason, "Defect mechanisms in the In2O3(ZnO)k system (k=3, 5, 7, 9)", J. Appl. Phys. 112, 093712 (2012).
15. V. Cloet, A. Raw, K. R. Poeppelmeier*, G. Trimarchi, H. Peng, J. Im, A. J. Freeman, N. H. Perry, T. O. Mason, A. Zakutayev, P. Ndione, D. Ginley, and J. D Perkins, "Structural, optical and transport properties of α- and ß-Ag3VO4", Chem. Mater. 24, 3346 (2012).
14. H. Peng, and S. Lany, "Semiconducting transition metal oxides based on d5 cations: Theory for MnO and Fe2O3", Phys. Rev. B: Rapid Communications 85, 201202(R) (2012).
13. H. Peng*, J.-H. Song, E. M. Hopper, Q. Zhu, and A. J. Freeman, "Possible n-type carrier sources in In2O3(ZnO)k", Chem. Mater. 24, 106 (2012).
12. H. Peng*, J.-H. Song, M. G. Kanatzidis, and A. J. Freeman, "Electronic structure and transport properties of doped PbSe", Phys. Rev. B 84, 165116 (2011).
11. G. Trimarchi, H. Peng, J. Im, A. J. Freeman, V. Cloet, A. Raw, K. R. Poppelmeier, K. Biswas, S. Lany, and A. Zunger, "Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4 and Ag3VO4 as a case study", Phys. Rev. B 84, 125207 (2011).
10. E. M. Hopper*, Q. Zhu, J.-H. Song, H. Peng, A. J. Freeman, and T. O. Mason, "Electronic and thermoelectric analysis of phases in the In2O3(ZnO)k system", J. Appl. Phys. 109, 013713 (2011).
9. H.-X. Deng, J. Li*, S.-S. Li, H. Peng, J.-B. Xia, L.-W. Wang, and S.-H. Wei, "Band crossing in isovalent semiconductor alloys with large size mismatch: First-principles calculations of the electronic structure of Bi and N incorporated GaAs", Phys. Rev. B 82, 193204 (2010).
8. X. Meng, H. Peng, Y. Gai, and J. Li*, "Influence of ZnS and MgO Shell on the Photoluminescence Properties of ZnO Core/Shell Nanowires", J. Phys. Chem. C 114, 1467 (2010).
7. Y. Gai, H. Peng, and J. Li*, "Electronic Properties of Nonstoichiometric PbSe Quantum Dots from First Principles", J. Phys. Chem. C 113, 21506 (2009).
6. H. Peng, J. Li*, S.-S. Li, and J.-B. Xia, "Possible origin of ferromagnetism in undoped anatase TiO2", Phys. Rev. B 79, 092411 (2009).
5. H. Peng, H. Xiang, S.-H. Wei*, S.-S. Li, J.-B. Xia, and J. Li*, "Origin and enhancement of hole-induced ferromagnetism in first-row d0 semiconductors", Phys. Rev. Lett. 102, 017201 (2009).
4. H. Peng, and J. Li*, "Quantum confinement and electronic properties of rutile TiO2 nanowires", J. Phys. Chem. C 112, 20241 (2008).
3. H. Peng, J. Li*, S.-S. Li, and J.-B. Xia, "First-principles study on rutile TiO2 quantum dots", J. Phys. Chem. C 112, 13964 (2008).
2. H. Peng, J. Li*, S.-S. Li, and J.-B. Xia, "First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2", J. Phys.: Condens. Matter 20, 125207 (2008).
1. H. Peng*, "First-principles study of native defects in rutile TiO2", Phys. Lett. A 372, 1527 (2008).