EFRC-CID

听听 In 2009 we won a 5 year 2009-2014 $20 mill DOE, Office of Science "Energy Frontiers Research Center" (EFRC) called "Center of Inverse Design" (CID).

The following听are the principal publication of A. Zunger's team from EFRC "Center for Inverse Design"; Director Alex Zunger, proposal submitted 10/2008, started 8/2009 and continued to 8/2014, (moved to CU 麻豆影院 and continued as EFRC Science Chief, 2011).

听

38. J.M. Rondinelli, K.R. Poeppelmeier, and A. Zunger "" APL Mater., 3, 080702 (2015). (PDF)

37. F. Yan, X. Zhang, Yonggang Yu, L.Yu, A. Nagaraja, T.O. Mason, and Alex Zunger"" Nature Communication 6, 7308 (2015). (PDF)

36. R. Gautier, X. Zhang, L. Hu, L. Yu, Y. Lin, T. O. L. Sunde, D. Chon, K. R. Poeppelmeier, A. Zunger,"", Nature Chemistry 7, 308-316 (2015).(PDF)

35. X. Zhang, Q. Liu, J.W. Luo, A. J. Freeman, A. Zunger,"" Nature Physics 10, 387-393 (2014).(PDF)

34. L. Yu, A. Zunger,"" Nature Communications 5, 5118 (2014).(PDF)

33. V. Stevanovic, S. Lany, D.S. Ginley, W. Tumas, A. Zunger,"" Physical Chemistry Chemical Physics 16, 3706-3714 (2014).(PDF)

32. Yue Cao, J. A.Waugh, X-W. Zhang, J-W. Luo, Q.Wang, T. J. Reber, S. K. Mo, Z. Xu,A. Yang, J. Schneeloch, G. D. Gu, M. Brahlek, N. Bansal, S. Oh, A. Zunger and D. S. Dessau"" Nature Physics 9 , 499 (2013)(PDF)

31. H. Peng, A. Zakutayev, S. Lany, T. R. Paudel, M. d鈥橝vezac, P. F. Ndione, J. D. Perkins, D. S. Ginley, A. R. Nagaraja, N. H. Perry, T. O. Mason, A. Zunger,"" Advanced Functional Materials 23, 5267-5276 (2013).(PDF)

30. A. Zakutayev, X. Zhang, A. Nagaraja, L. Yu, S. Lany, T. O. Mason, D. S. Ginley, A. Zunger,"" J. Am. Chem. Soc. 135, 10048-10054 (2013).(PDF)

29. A. S. Mikhaylushkin, X. Zhang, A. Zunger,"" Phy. Rev. B. 87, 094103 (2013).(PDF)

28. L. Zhang, J.W. Luo, A. Saraiva, B. Koiller, A. Zunger,"" Nature Communications 4, 2396 (2013).(PDF)

27. L. Yu, R. S. Kokenyesi, D. A. Keszler, A. Zunger,"" Advanced Energy Materials 3, 43-48 (2013).(PDF)

26. L. Y. Lim, S. Lany, Y. Chang, E. Rotenberg, A. Zunger, M. F. Toney,"" Phy. Rev. B. 86, 235113 (2012).(PDF)

25. J. Vidal, X. Zhang, V. Stevanovic, J.W. Luo, A. Zunger,"" Phy. Rev. B. 86, 075316 (2012).(PDF)

24. X. Zhang, V. Stevanovi膰, M. d鈥橝vezac, S. Lany, A. Zunger,"" Phy. Rev. B. 86, 014109 (2012).(PDF)

23. N. H. Perry, T. O. Mason, C. Ma, A. Navrotsky, Y. Shi, J. S. Bettinger, M. F. Toney, T. R. Paudel, S. Lany, A. Zunger,"" Journal of Solid State Chemistry 190, 143-149, (2012).(PDF)

22. X. Zhang, L. Yu, A. Zakutayev, A. Zunger,"" Advanced Functional Materials 22, 1425-1435 (2012).(PDF)

21. K. P. McKenna, M. J. Wolf, A. L. Shluger, S. Lany, A. Zunger,"" Physical Review Letters 108, 116403 (2012).(PDF)

20. V. Stevanovic, S. Lany, X. Zhang, A. Zunger,"" Phy. Rev. B. 85, 115104 (2012).(PDF)

19. L. Yu, A. Zunger,"", Physical Review Letters 108, 068701 (2012).(PDF)

18. L. Zhang, M. d'Avezac, J.W. Luo, A. Zunger,"" Nanoletters 12, 984-991 (2012).(PDF)

17. S. Lany, A. Zakutayev, T. O. Mason, J. F. Wager, K. R. Poeppelemeier, J.D. Perkins, J. J. Berry, D. S. Ginley, and A. Zunger,"" Physical Review Letters 108, 016802 (2012).(PDF)

16. A. Zakutayev, T. R. Paudel, P. F. Ndione, J. D. Perkins, S. Lany, A. Zunger, and D. S. Ginley,"" Phy. Rev. B. 85, 085204 (2012).(PDF)

15. A. R. Nagaraja, N. H. Perry, T. O. Mason, Y. Tang, M. Grayson, T. R. Paudel, S. Lany, A. Zunger,"" Journal of the American Ceramic Society 95, 269-274 (2012).(PDF)

14. J. D. Perkins, T. R. Paudel, A. Zakutayev, P. F. Nidone, P. A. Parilla, D. L. Young, S. Lany, D. S. Ginley, A. Zunger, N. H. Perry, Y. Tang, M. Grayson, T. O. Mason, J. S. Bettinger, Y. Shi, and M. F. Toney,"" Phy. Rev. B. 84, 205207 (2011).(PDF)

13. J. Vidal, X. Zhang, L. Yu, J.W. Luo, and A. Zunger,"" Phy. Rev. B. 84, 041109(R) (2011).(PDF)

12. T. R. Paudel, A. Zakutayev, S. Lany, M. d'Avezac, A. Zunger,"" Advanced Functional Materials 21, 4493-4501 (2011).(PDF)

11. G. Trimarchi, H. Peng, J. Im, A. J. Freeman, V. Cloet, A. Raw, K. R. Poeppelmeier, K. Biswas, S. Lany, A. Zunger,"" Phy. Rev. B. 84, 165116 (2011).(PDF)

10. L. Yu, S. Lany, R. Kykyneshi, V. Jieratum, R. Ravichandran, B. Pelatt, E. Altschul, H. A. S. Platt, J. F. Wager, D. A. Keszler, and A. Zunger,"" Advanced Energy Materials 1, 748-753 (2011).(PDF)

9. L. Yu, S. Lany, R. Kykyneshi, V. Jieratum, R. Ravichandran, B. Pelatt, E. Altschul, H. A. S. Platt, J. F. Wager, D. A. Keszler, and A. Zunger,"" Advanced Energy Materials 1, 748-753 (2011).(PDF)

8. T. R. Paudel, S. Lany, M. d'Avezac, A. Zunger,"" Phy. Rev. B. 84, 064109 (2011).(PDF)

7. V. Stevanovic, M. d'Avezac, A. Zunger,"" J. Am. Chem. Soc. 133, 11649-11654 (2011).(PDF)

6. V. Stevanovi膰, M. d'Avezac, A. Zunger,"" Physical Review Letters 105, 075501 (2010).(PDF)

5. X. Zhang, A. Zunger, and G. Trimarchi,"" J. Chem. Physics 133, 194504 (2010).(PDF)

4. X. Zhang, A. Zunger,"" Physical Review Letters 104, 245501 (2010).(PDF)

3. S. J. Clark, J. Robertson, S. Lany, and A. Zunger,"" Phys. Rev. B 81, 115311 (2010).(PDF)

2. S. Lany, A. Zunger,"" Phys. Rev. B 81, 113201 (2010).(PDF)

1. X. Zhang, A. Zunger,"" Advanced Functional Materials 20, 1944-1952 (2010).(PDF)

听

听60 Publications of Center for Inverse Design by subjects /modalities 2009-2015

July 20, 2015

A. Foundational: Development of methods and testing ideas [1]-[18]

[1]听听听 "Long-range order instead of phase separation in large lattice-mismatch isovalent AX-BX systems", X.W. Zhang, G. Trimarchi, M. d'Avezac, and A. Zunger, Physical Review B, 80, 241202, doi:10.1103/PhysRevB.80.241202 (2009).

[2]听听听 "Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals", S.J. Clark, J. Robertson, S. Lany, and A. Zunger, Physical Review B, 81, 115311, doi:10.1103/PhysRevB.81.115311 (2010).

[3]听听听 "Many-body GW calculation of the oxygen vacancy in ZnO", S. Lany, and A. Zunger, Physical Review B, 81, 113201, doi:10.1103/PhysRevB.81.113201 (2010).

[4]听听听 "Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in Li-Cs at High Pressures", X.W. Zhang, and A. Zunger, Physical Review Letters, 104, 245501, doi:10.1103/PhysRevLett.104.245501 (2010).

[5]听听听 "Structure prediction and targeted synthesis: A new Na(n)N(2) diazenide crystalline structure", X.W. Zhang, A. Zunger, and G. Trimarchi, Journal of Chemical Physics, 133, 194504, doi:10.1063/1.3488440 (2010).

[6]听听听 "Surface Origin of High Conductivities in Undoped In(2)O(3) Thin Films", S. Lany, A. Zakutayev, T.O. Mason, J.F. Wager, K.R. Poeppelmeier, J.D. Perkins, J.J. Berry, D.S. Ginley, and A. Zunger, Physical Review Letters, 108, 016802, doi:10.1103/PhysRevLett.108.016802 (2012).

[7]听听听 "Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies", V. Stevanovic, S. Lany, X.W. Zhang, and A. Zunger, Physical Review B, 85, 115104, doi:10.1103/PhysRevB.85.115104 (2012).

[8]听听听 "Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2", K.P. McKenna, M.J. Wolf, A.L. Shluger, S. Lany, and A. Zunger, Physical Review Letters, 108, 116403, doi:10.1103/PhysRevLett.108.116403 (2012).

[9]听听听 "Large insulating gap in topological insulators induced by negative spin-orbit splitting", J. Vidal, X.W. Zhang, V. Stevanovic, J.W. Luo, and A. Zunger, Physical Review B, 86, 075316, doi:10.1103/PhysRevB.86.075316 (2012).

[10]听 "Angle-resolved photoemission and quasiparticle calculation of ZnO:听 The need for d band shift in oxide semiconductors", L.Y. Lim, S. Lany, Y.J. Chang, E. Rotenberg, A. Zunger, and M.F. Toney, Physical Review B, 86, 235113, doi:10.1103/PhysRevB.86.235113 (2012).

[11]听 "Band-structure calculations for the 3d transition metal oxides in GW", S. Lany, Physical Review B, 87, 085112, doi:10.1103/PhysRevB.87.085112 (2013).

[12] 听鈥淐rystal structures and metastability of carbon-boron compounds C3B and C5B", A. 听听听听Mikhaylushkin, X. Zhang, and A. Zunger, Physical Review B, 87, 094103, doi:10.1103/PhysRevB.87.094103 (2013).

[13]听 "Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation", H. Peng, and S. Lany, Physical Review B, 87, 174113, doi:10.1103/PhysRevB.87.174113 (2013).

[14]听 "Removal of Copper Vacancies in Cuprous Oxide Single Crystals Grown by the Floating Zone Method", K.B. Chang, L. Frazer, J.J. Schwartz, J.B. Ketterson, and K.R. Poeppelmeier, Crystal Growth & Design, 13, 4914, doi:10.1021/cg401081m (2013).

[15]听 "Polymorphism, band-structure, band-lineup, and alloy energetics of the group II oxides and sulfides MgO, ZnO, CdO, MgS, ZnS, CdS", S. Lany, Proceedings of SPIE 8987, (Oxide-based Materials and Devices) doi: (2014).

[16] 鈥淰ariations of ionization potential and electron affinity as a function of surface orientation: The case of orthorhombic SnS", V. Stevanovic, K. Hartman, R. Jaramillo, S. Ramanathan, T. Buonassis, and P. Graf, Applied Physics Letters, 104, 211603, doi:10.1063/1.4879558 (2014).

听[17] "Modeling amorphous thin films: Kinetically limited minimization", P. Zawadzki, J.D. Perkins, and S. Lany, Physical Review B, 90, 094203, doi:10.1103/PhysRevB.90.094203 (2014).

[18]听 "Evaluation of defects in cuprous oxide through exciton luminescence imaging", L. Frazer, E.J. Lenferink, K.B. Chang, K.R. Poeppelmeier, N.P. Stern, and J.B. Ketterson, J. Luminenscence, 159, 294, doi:10.1016/j.jlumin.2014.11.035 (2015).

B. Modality 1: (Configurational design, Inverse Band Structure)听 [1]-[5]

Published

[1]听听听 "Genomic Design of Strong Direct-Gap Optical Transition in Si/Ge Core/Multishell Nanowires", L. Zhang, M. d'Avezac, J.W. Luo, and A. Zunger, Nano Letter, 12, 984, doi:10.1021/nl2040892 (2012).

[2]听听听 "Genetic-algorithm discovery of a direct-gap and optically-allowed superstructure from indirect-gap Si and Ge semiconductors", M. d'Avezac, J.W. Luo, T. Chanier, and A. Zunger, Phys. Rev. Lett., 108, 027401, doi:10.1103/PhysRevLett.108.027401 (2012).

[3]听听听 "Mapping the orbital wavefunction of the surface states in three-dimensional topological insulators", Y. Cao, J.A. Waugh, X.W. Zhang, J.W. Luo, Q. Wang, T.J. Reber, S.K. Mo, Z. Xu, A. Yang, J. Schneeloch, G. Gu, M. Brahlek, N. Bansal, S. Oh, A. Zunger, and D.S. Dessau, Nature Physics, 9, 499, doi:10.1038/NPHYS2685 (2013).

[4]听听听 "Genetic design of enhanced valley splitting towards a spin qubit in silicon", L. Zhang, J.W. Luo, A. Saraiva, B. Koiller, and A. Zunger, Nature Communications, 4, 2396, doi:10.1038/ncomms3396 (2013).

[5]听听听 "Hidden spin polarization in inversion-symmetric bulk crystals", X. Zhang, Q. Liu, J.W. Luo, A.J. Freeman, and A. Zunger, Nature Physics, 10, 387, doi:10.1038/nphys2933 (2014).

C. Modality 2 鈥� Design via Design metrics --TCO Spinels 听[1]-[17]

Published

[1]听听听 "Transport and band structure studies of crystalline ZnRh2O4", N. Mansourian-Hadavi, S. Wansom, N.H. Perry, A.R. Nagaraja, T.O. Mason, L.H. Ye, and A.J. Freeman, Physical Review B, 81, 075112, doi:10.1103/PhysRevB.81.075112 (2010).

[2]听听听 "Diagrammatic Separation of Different Crystal Structures of A(2)BX(4) Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach", X.W. Zhang, and A. Zunger, Advanced Functional Materials, 20, 1944, doi:10.1002/adfm.200901811 (2010).

[3]听听听 "Simple Point-Ion Electrostatic Model Explains the Cation Distribution in Spinel Oxides", V. Stevanovic, M. d'Avezac, and A. Zunger, Physical Review Letters, 105, 075501, doi:10.1103/PhysRevLett.105.075501 (2010).

[4]听听听 "Universal Electrostatic Origin of Cation Ordering in A(2)BO(4) Spinel Oxides", V. Stevanovic, M. d'Avezac, and A. Zunger, Journal of the American Chemical Society, 133, 11649, doi:10.1021/ja2034602 (2011).

[5]听听听 "Band or polaron: The hole conduction mechanism in the p-type spinel Rh2ZnO4", A.R. Nagaraja, N.H. Perry, T.O. Mason, Y. Tang, M. Grayson, T.R. Paudel, S. Lany, and A. Zunger, J. American Ceramic Society, 95, 269, doi:10.1111/j.1551-2916.2011.04771.x6

[6]听听听 "Doping rules and doping prototypes in A2BO4 spinels", T.R. Paudel, A. Zakutayev, S. Lany, M. d'Avezac, and A. Zunger, Advanced Functional Materials, 21, 4493, doi:10.1002/adfm.201101469 (2011).

[7]听听听 "Asymmetric cation nonstoichiometry in spinels: Site occupancy in Co(2)ZnO(4) and Rh(2)ZnO(4)", T.R. Paudel, S. Lany, M. d'Avezac, A. Zunger, N.H. Perry, A.R. Nagaraja, T.O. Mason, J.S. Bettinger, Y.Z. Shi, and M.F. Toney, Physical Review B, 84, 064109, doi:10.1103/PhysRevB.84.064109 (2011).

[8]听听听 "Inverse design approach to hole doping in ternary oxides:听 Enhancing p-type conductivity in cobalt oxide spinels", J.D. Perkins, T.R. Paudel, A. Zakutayev, P.F. Ndione, P.A. Parilla, D.L. Young, S. Lany, D.S. Ginley, A. Zunger, N.H. Perry, Y. Tang, M. Grayson, T.O. Mason, J.S. Bettinger, Y.Z. Shi, and M.F. Toney, Physical Review B, 84, 205207, doi:10.1103/PhysRevB.84.205207 (2011).

[9]听听听 "Cation off-stoichiometry leads to high p-type conductivity and enhanced transparency in Co2ZnO4 and Co2NiO4 thin films", A. Zakutayev, T.R. Paudel, P.F. Ndione, J.D. Perkins, S. Lany, A. Zunger, and D.S. Ginley, Physical Review B, 85, 085204, doi:10.1103/PhysRevB.85.085204 (2012).

[10]听 "Co3O4-Co2ZnO4 spinels: The case for a solid solution", N.H. Perry, T.O. Mason, C.C. Ma, A. Navrotsky, Y.Z. Shi, J.S. Bettinger, M.F. Toney, T.R. Paudel, S. Lany, and A. Zunger, Journal of Solid State Chemistry, 190, 143, doi:10.1016/j.jssc.2012.02.022 (2012).

[11]听 "Highly-Tunable Nickel Cobalt Oxide as a Low-Temperature P-type Contact in Organic Photovoltaic Devices", P.F. Ndione, A. Garcia, N.E. Widjonarko, A.K. Sigdel, K.X. Steirer, D.C. Olson, P.A. Parilla, D.S. Ginley, N.R. Armstrong, R.E. Richards, E.L. Ratcliff, and J.J. Berry, Advanced Energy Materials, 3, 524, doi:10.1002/aenm.201200742 (2012).

[12]听 "Phase Equilibria of the Zinc Oxide 鈥� Cobalt Oxide System in Air", N.H. Perry, and T.O. Mason, J. American Ceramic Society, 96, 966, doi:10.1111/jace.12103 (2012).

[13]听 "Li-Doped Cr 2 MnO 4 : A New p-Type Transparent Conducting Oxide by Computational Materials Design", 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, Advanced Functional Materials, 23, 5267, doi:DOI: 10.1002/adfm.201300807 (2013).

[14]听 "Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder", P.F. Ndione, Y.Z. Shi, V. Stevanovic, A. Zakutayev, S. Lany, P.A. Parilla, J.D. Perkins, J.J. Berry, D.S. Ginley, and M.F. Toney, Advanced Functional Materials, 24, 610, doi:10.1002/adfm.201302535 (2014).

[15]听 "Self-Doping and Electrical Conductivity in Spinel Oxides: Experimental Validation of Doping Rules", Y.Z. Shi, P.F. Ndione, L.Y. Lim, D. Sokaras, T.C. Weng, A.R. Nagaraja, A.G. Karydas, J.D. Perkins, T.O. Mason, D.S. Ginley, A. Zunger, and M.F. Toney, Chemistry of Materials, 26, 1867, doi:10.1021/cm404031k (2014).

[16]听 "Experimental characterization of a theoretically-designed candidate p-type transparent conducting oxide: Li-doped Cr2MnO4", A.R. Nagaraja, K.H. Stone, M.F. Toney, H. Peng, S. Lany, and T.O. Mason, Chemistry of Materials, 26, 4598, doi:10.1021/cm501974t (2014).

[17]听 "Sensitized Zinc Cobalt Oxide Spinel P-type Photoelectrode", C.C. Mercado, A. Zakutayev, K. Zhu, C.J. Flynn, J.F. Cahoon, and A.J. Nozik, J. Phys. Chem. C, 118, 25340, doi:10.1021/jp508153j (2014).

D. 听Modality 2 鈥揟CO鈥� Non spinel materials听 [1]-[6]

Published

[1]听听听 "Using design principles to systematically plan the synthesis of candidate hole-conducting transparent oxides: Cu3VO4 and Ag3VO4 as a case study", G. Trimarchi, H. Peng, J. Im, A.J. Freeman, V. Cloet, A. Raw, K.R. Poeppelmeier, K. Biswas, S. Lany, and A. Zunger, Physical Review B, 84, 165116, doi:10.1103/PhysRevB.84.165116 (2011).

[2]听听听 "Semiconducting transition-metal oxides based on d(5) cations: Theory for MnO and Fe2O3", H.W. Peng, and S. Lany, Physical Review B, 85, 201202, doi:10.1103/PhysRevB.85.201202 (2012).

[3]听听 "Structural, optical and transport properties of a-and b-Ag3VO4", 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.F. Ndione, D.S. Ginley, and J.D. Perkins, Chemistry of Materials, 24, 3346, doi:10.1021/cm301119c (2012).

[4]听听听 "Improved synthesis and characterization of the copper Lyonsite-type compound Cu4鈭抶Mo3O12", A.D. Raw, J.A. Ibers, and K.R. Poeppelmeier, J. Solid State Chemistry, 200, 165, doi:10.1016/j.jssc.2013.01.017 (2013).

[5]听听听 "KAg11(VO4)4 as a candidate p-type transparent conducting oxide", J. Im, G. Trimarchi, H. Peng, A.J. Freeman, V. Cloet, A. Raw, and K.R. Poeppelmeier, Journal of Chemical Physics, 138, 194703, doi:10.1063/1.4804556 (2013).

[6]听听 "Design of semiconducting tetrahedral Mn1-xZnxO alloys and their application to solar water splitting", H. Peng, P.F. Ndione, D.S. Ginley, A. Zakutayev, and S. Lany, Physical Review X, 5, 021016, doi:10.1103/PhysRevX.5.021016 (2015).

E. Modality 2: Absorbers [1]-[6]

Published

[1]听听听 "Iron Chalcogenide Photovoltaic Absorbers", L.P. Yu, S. Lany, R. Kykyneshi, V. Jieratum, R. Ravichandran, B. Pelatt, E. Altschul, H.A.S. Platt, J.F. Wager, D.A. Keszler, and A. Zunger, Advanced Energy Materials, 1, 748, doi:10.1002/aenm.201100351 (2011).

[2]听听听 "Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials", L.P. Yu, and A. Zunger, Phys. Rev. Lett., 108, 068701, doi:10.1103/PhysRevLett.108.068701 (2012).

[3]听听听 "Inverse Design of High Absorption Thin-Film Photovoltaic Materials", L. Yu, R.S. Kokenyesi, D.A. Keszler, and A. Zunger, Advanced Energy Materials, 3, 43, doi:10.1002/aenm.201200538 (2013).

[4]听听听 "Earth-abundant Cu-based chalcogenide semiconductors as photovoltaic absorbers", V. Itthibenchapong, R.S. Kokenyesi, A.J. Ritenour, L.N. Zakharov, S.W. Boettcher, J.F. Wager, and D.A. Keszler, J. Materials Chemistry C, 1, 657, doi:10.1039/c2tc00106c (2013).

[5]听听听 "Structural and electronic modification of photovoltaic SnS by alloying", J. Vidal, S. Lany, J. Francis, R. Kokenyesi, and J. Tate, Journal of Applied Physics, 115, 113507, doi:10.1063/1.4868974 (2014).

[6]听听听 "Design meets nature: tetrahedrite solar absorbers", J. Heo, R. Ravichandran, C.F. Reidy, J. Tate, J.F. Wager, and D.A. Keszler, Advanced Energy Materials, 5, 1401506, doi:10.1002/aenm.201401506 (2015).

F. Modality 2: Oxides-sulfides for Absorbers and TCs 听

G. Modality 2: Water Splitting as a design problem [1]]

Published

[1]听听听 "Assessing Capability of Semiconductors to Split Water Using Ionization Potentials and Electron Affinities Only", V. Stevanovic, S. Lany, D.S. Ginley, W. Tumas, and A. Zunger, Phys. Chem. Chem. Phys., 16, 3706, doi:10.1039/c3cp54589j (2014).

H. Modality 2: Thermoelectrics [1]

[1]听听听 "Enhanced Thermoelectric Performance of Synthetic Tetrahedrites", J. Heo, G. Laurita, S. Muir, M.A. Subramanian, and D.A. Keszler, Chemistry of Materials, 26, 2047, doi:10.1021/cm404026k (2014).

I. Modality 3 鈥揇iscovery of New Materials [1]-[6]

Published

[1]听听听 "Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures", X.W. Zhang, L.P. Yu, A. Zakutayev, and A. Zunger, Advanced Functional Materials, 22, 1425, doi:10.1002/adfm.201102546 (2012).

[2]听听听 "Prediction of A(2)BX(4) metal-chalcogenide compounds via first-principles thermodynamics", X. Zhang, V. Stevanovic, M. d'Avezac, S. Lany, and A. Zunger, Physical Review B, 86, 014109, doi:10.1103/PhysRevB.86.014109 (2012).

[3]听听听 "Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach", A. Zakutayev, X. Zhang, A.R. Nagaraja, L.P. Yu, S. Lany, T.O. Mason, D.S. Ginley, and A. Zunger, J. American Chemical Society, 135, 10048, doi:10.1021/ja311599g (2013).

[4]听听听 "A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces", L. Yu, and A. Zunger, Nature Communications, 5, 5118, doi:10.1038/ncomms6118 (2014).

[5]听听听 "Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds", R. Gautier, X. Zhang, L. Hu, Y. Lin, T.O. Sunde, D. Chon, L.D. Marks, K.R. Poeppelmeier, and A. Zunger, Nature Chemistry, 7, 308, doi:10.1038/NCHEM.2207 (2015).

[6]听听听 "Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements", F. Yan, X. Zhang, Y.G. Yu, L. Yu, A. Nagaraja, T.O. Mason, and A. Zunger, Nature Communications, 6, 7308, doi:10.1038/ncomms8308 (2015).

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