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Identification and design principles of low hole effective mass p-type transparent conducting oxides

Bibliographic reference Hautier, Geoffroy ; Miglio, Anna ; Ceder, Gerbrand ; Rignanese, Gian-Marco ; Gonze, Xavier. Identification and design principles of low hole effective mass p-type transparent conducting oxides. In: Nature Communications, Vol. 4, p. 2292 (2013)
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  1. Ginley David S., Bright Clark, Transparent Conducting Oxides, 10.1557/mrs2000.256
  2. Fortunato E., Barquinha P., Martins R., Oxide Semiconductor Thin-Film Transistors: A Review of Recent Advances, 10.1002/adma.201103228
  3. Granqvist Claes G., Transparent conductors as solar energy materials: A panoramic review, 10.1016/j.solmat.2007.04.031
  4. Ellmer Klaus, Past achievements and future challenges in the development of optically transparent electrodes, 10.1038/nphoton.2012.282
  5. Edwards P. P., Porch A., Jones M. O., Morgan D. V., Perks R. M., Basic materials physics of transparent conducting oxides, 10.1039/b408864f
  6. Liu Huiyong, Avrutin V., Izyumskaya N., Özgür Ü., Morkoç H., Transparent conducting oxides for electrode applications in light emitting and absorbing devices, 10.1016/j.spmi.2010.08.011
  7. Beyer W., Hüpkes J., Stiebig H., Transparent conducting oxide films for thin film silicon photovoltaics, 10.1016/j.tsf.2007.08.110
  8. Kawazoe Hiroshi, Yanagi Hiroshi, Ueda Kazushige, Hosono Hideo, Transparent p-Type Conducting Oxides: Design and Fabrication of p-n Heterojunctions, 10.1557/mrs2000.148
  9. Ohta Hiromichi, Hosono Hideo, Transparent oxide optoelectronics, 10.1016/s1369-7021(04)00288-3
  10. Sheng Su, Fang Guojia, Li Chun, Xu Sheng, Zhao Xingzhong, p-type transparent conducting oxides, 10.1002/pssa.200521479
  11. Banerjee A.N., Chattopadhyay K.K., Recent developments in the emerging field of crystalline p-type transparent conducting oxide thin films, 10.1016/j.pcrysgrow.2005.10.001
  12. Kawazoe Hiroshi, Yasukawa Masahiro, Hyodo Hiroyuki, Kurita Masaaki, Yanagi Hiroshi, Hosono Hideo, 10.1038/40087
  13. Nagarajan R., Draeseke A. D., Sleight A. W., Tate J., p-type conductivity in CuCr1−xMgxO2 films and powders, 10.1063/1.1372636
  14. Kudo Atsushi, Yanagi Hiroshi, Hosono Hideo, Kawazoe Hiroshi, SrCu2O2: A p-type conductive oxide with wide band gap, 10.1063/1.121761
  15. Ohta Hiromichi, Orita Masahiro, Hirano Masahiro, Yagi Iwao, Ueda Kazushige, Hosono Hideo, Electronic structure and optical properties of SrCu2O2, 10.1063/1.1445498
  16. Ueda K., Inoue S., Hirose S., Kawazoe H., Hosono H., Transparent p-type semiconductor: LaCuOS layered oxysulfide, 10.1063/1.1319507
  17. Setyawan Wahyu, Curtarolo Stefano, High-throughput electronic band structure calculations: Challenges and tools, 10.1016/j.commatsci.2010.05.010
  18. Yang Kesong, Setyawan Wahyu, Wang Shidong, Buongiorno Nardelli Marco, Curtarolo Stefano, A search model for topological insulators with high-throughput robustness descriptors, 10.1038/nmat3332
  19. Hautier Geoffroy, Jain Anubhav, Ong Shyue Ping, From the computer to the laboratory: materials discovery and design using first-principles calculations, 10.1007/s10853-012-6424-0
  20. Jain Anubhav, Hautier Geoffroy, Moore Charles J., Ping Ong Shyue, Fischer Christopher C., Mueller Tim, Persson Kristin A., Ceder Gerbrand, A high-throughput infrastructure for density functional theory calculations, 10.1016/j.commatsci.2011.02.023
  21. Minami Tadatsugu, Transparent and conductive multicomponent oxide films prepared by magnetron sputtering, 10.1116/1.581888
  22. Medvedeva Julia E., Hettiarachchi Chaminda L., Tuning the properties of complex transparent conducting oxides: Role of crystal symmetry, chemical composition, and carrier generation, 10.1103/physrevb.81.125116
  23. Aulbur Wilfried G., Jönsson Lars, Wilkins John W., Quasiparticle Calculations in Solids, Solid State Physics (2000) ISBN:9780126077544 p.1-218, 10.1016/s0081-1947(08)60248-9
  24. van Schilfgaarde M., Kotani Takao, Faleev S., Quasiparticle Self-ConsistentGWTheory, 10.1103/physrevlett.96.226402
  25. Walsh Aron, Da Silva Juarez L. F., Wei Su-Huai, Körber C., Klein A., Piper L. F. J., DeMasi Alex, Smith Kevin E., Panaccione G., Torelli P., Payne D. J., Bourlange A., Egdell R. G., Nature of the Band Gap ofIn2O3Revealed by First-Principles Calculations and X-Ray Spectroscopy, 10.1103/physrevlett.100.167402
  26. Zunger Alex, Practical doping principles, 10.1063/1.1584074
  27. Robertson J., Clark S. J., Limits to doping in oxides, 10.1103/physrevb.83.075205
  28. Scanlon David O., Watson Graeme W., On the possibility of p-type SnO2, 10.1039/c2jm34352e
  29. Akashi Takaya, Itoh Tsuyoshi, Gunjishima Itaru, Masumoto Hiroshi, Goto Takashi, Thermoelectric Properties of Hot-pressed Boron Suboxide (B6O), 10.2320/matertrans.43.1719
  30. Gerson R., Jaffe Hans, Electrical conductivity in lead titanate zirconate ceramics, 10.1016/0022-3697(63)90001-5
  31. Shimada Takahiro, Ueda Taku, Wang Jie, Kitamura Takayuki, Hybrid Hartree-Fock density functional study of charged point defects in ferroelectric PbTiO3, 10.1103/physrevb.87.174111
  32. Malyi Oleksandr I., Wu Ping, Kulish Vadym V., Bai Kewu, Chen Zhong, Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide, 10.1016/j.ssi.2012.01.031
  33. Trimarchi Giancarlo, Peng Haowei, Im Jino, Freeman Arthur J., Cloet Veerle, Raw Adam, Poeppelmeier Kenneth R., Biswas Koushik, Lany Stephan, Zunger Alex, Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4and Ag3VO4as a case study, 10.1103/physrevb.84.165116
  34. Raebiger Hannes, Lany Stephan, Zunger Alex, Origins of thep-type nature and cation deficiency inCu2Oand related materials, 10.1103/physrevb.76.045209
  35. Hamada I., Katayama-Yoshida H., Energetics of native defects in, 10.1016/j.physb.2005.12.202
  36. Walsh Aron, Payne David J., Egdell Russell G., Watson Graeme W., Stereochemistry of post-transition metal oxides: revision of the classical lone pair model, 10.1039/c1cs15098g
  37. Walsh Aron, Yan Yanfa, Huda Muhammad N., Al-Jassim Mowafak M., Wei Su-Huai, Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals, 10.1021/cm802894z
  38. Fortunato Elvira, Barros Raquel, Barquinha Pedro, Figueiredo Vitor, Park Sang-Hee Ko, Hwang Chi-Sun, Martins Rodrigo, Transparent p-type SnOx thin film transistors produced by reactive rf magnetron sputtering followed by low temperature annealing, 10.1063/1.3469939
  39. Ogo Yoichi, Hiramatsu Hidenori, Nomura Kenji, Yanagi Hiroshi, Kamiya Toshio, Hirano Masahiro, Hosono Hideo, p-channel thin-film transistor using p-type oxide semiconductor, SnO, 10.1063/1.2964197
  40. Moustafa Mohamed, Zandt Thorsten, Janowitz Christoph, Manzke Recardo, Growth and band gap determination of theZrSxSe2−xsingle crystal series, 10.1103/physrevb.80.035206
  41. Grüning Myrta, Shaltaf Riad, Rignanese Gian-Marco, Quasiparticle calculations of the electronic properties ofZrO2andHfO2polymorphs and their interface with Si, 10.1103/physrevb.81.035330
  42. Kresse G., Furthmüller J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, 10.1016/0927-0256(96)00008-0
  43. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  44. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  45. Curtarolo Stefano, Setyawan Wahyu, Wang Shidong, Xue Junkai, Yang Kesong, Taylor Richard H., Nelson Lance J., Hart Gus L.W., Sanvito Stefano, Buongiorno-Nardelli Marco, Mingo Natalio, Levy Ohad, AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations, 10.1016/j.commatsci.2012.02.002
  46. Madsen Georg K.H., Singh David J., BoltzTraP. A code for calculating band-structure dependent quantities, 10.1016/j.cpc.2006.03.007
  47. Ong Shyue Ping, Richards William Davidson, Jain Anubhav, Hautier Geoffroy, Kocher Michael, Cholia Shreyas, Gunter Dan, Chevrier Vincent L., Persson Kristin A., Ceder Gerbrand, Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, 10.1016/j.commatsci.2012.10.028
  48. Gonze X., Amadon B., Anglade P.-M., Beuken J.-M., Bottin F., Boulanger P., Bruneval F., Caliste D., Caracas R., Côté M., Deutsch T., Genovese L., Ghosez Ph., Giantomassi M., Goedecker S., Hamann D.R., Hermet P., Jollet F., Jomard G., Leroux S., Mancini M., Mazevet S., Oliveira M.J.T., Onida G., Pouillon Y., Rangel T., Rignanese G.-M., Sangalli D., Shaltaf R., Torrent M., Verstraete M.J., Zerah G., Zwanziger J.W., ABINIT: First-principles approach to material and nanosystem properties, 10.1016/j.cpc.2009.07.007
  49. Perdew John P., Wang Yue, Accurate and simple analytic representation of the electron-gas correlation energy, 10.1103/physrevb.45.13244
  50. Godby R. W., Needs R. J., Metal-insulator transition in Kohn-Sham theory and quasiparticle theory, 10.1103/physrevlett.62.1169
  51. Stankovski M., Antonius G., Waroquiers D., Miglio A., Dixit H., Sankaran K., Giantomassi M., Gonze X., Côté M., Rignanese G.-M., G0W0band gap of ZnO: Effects of plasmon-pole models, 10.1103/physrevb.84.241201
  52. Miglio A., Waroquiers D., Antonius G., Giantomassi M., Stankovski M., Côté M., Gonze X., Rignanese G. -M., Effects of plasmon pole models on the G0W0 electronic structure of various oxides, 10.1140/epjb/e2012-30121-4
  53. Yu Liping, Kokenyesi Robert S., Keszler Douglas A., Zunger Alex, Inverse Design of High Absorption Thin-Film Photovoltaic Materials, 10.1002/aenm.201200538
  54. Gajdoš M., Hummer K., Kresse G., Furthmüller J., Bechstedt F., Linear optical properties in the projector-augmented wave methodology, 10.1103/physrevb.73.045112
  55. Freysoldt Christoph, Neugebauer Jörg, Van de Walle Chris G., FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations, 10.1103/physrevlett.102.016402
  56. Lany Stephan, Zunger Alex, Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs, 10.1103/physrevb.78.235104