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Electronic structure and defect properties of B6 O from hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor

Bibliographic reference Varley, J.B. ; Lordi, V. ; Miglio, Anna ; Hautier, Geoffroy. Electronic structure and defect properties of B6 O from hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor. In: Physical review. B, Condensed matter and materials physics, Vol. 90, no. 4, p. 045205 (2014)
Permanent URL http://hdl.handle.net/2078.1/156674
  1. Ellmer Klaus, Past achievements and future challenges in the development of optically transparent electrodes, 10.1038/nphoton.2012.282
  2. Ginley David S., Bright Clark, Transparent Conducting Oxides, 10.1557/mrs2000.256
  3. Handbook of Transparent Conductors, ISBN:9781441916372, 10.1007/978-1-4419-1638-9
  4. 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
  5. Sheng Su, Fang Guojia, Li Chun, Xu Sheng, Zhao Xingzhong, p-type transparent conducting oxides, 10.1002/pssa.200521479
  6. 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, 10.1038/ncomms3292
  7. Kawazoe Hiroshi, Yasukawa Masahiro, Hyodo Hiroyuki, Kurita Masaaki, Yanagi Hiroshi, Hosono Hideo, 10.1038/40087
  8. Nagarajan R., Draeseke A. D., Sleight A. W., Tate J., p-type conductivity in CuCr1−xMgxO2 films and powders, 10.1063/1.1372636
  9. Kudo Atsushi, Yanagi Hiroshi, Hosono Hideo, Kawazoe Hiroshi, SrCu2O2: A p-type conductive oxide with wide band gap, 10.1063/1.121761
  10. He Duanwei, Zhao Yusheng, Daemen L., Qian J., Shen T. D., Zerda T. W., Boron suboxide: As hard as cubic boron nitride, 10.1063/1.1494860
  11. Kurakevych O. O., Solozhenko V. L., Experimental study and critical review of structural, thermodynamic and mechanical properties of superhard refractory boron suboxide B6O, 10.3103/s106345761206007x
  12. Akashi Takaya, Itoh Tsuyoshi, Gunjishima Itaru, Masumoto Hiroshi, Goto Takashi, Thermoelectric Properties of Hot-pressed Boron Suboxide (B6O), 10.2320/matertrans.43.1719
  13. Emin David, Bonding and doping of simple icosahedral-boride semiconductors, 10.1016/j.jssc.2003.12.017
  14. Emin David, Unusual properties of icosahedral boron-rich solids, 10.1016/j.jssc.2006.01.014
  15. Slack Glen A., Morgan Kenneth E., Some crystallography, chemistry, physics, and thermodynamics of B12O2, B12P2, B12As2, and related alpha-boron type crystals, 10.1016/j.jpcs.2013.12.021
  16. 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
  17. 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
  18. Heyd Jochen, Scuseria Gustavo E., Ernzerhof Matthias, Hybrid functionals based on a screened Coulomb potential, 10.1063/1.1564060
  19. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  20. Alkauskas Audrius, Broqvist Peter, Pasquarello Alfredo, Defect levels through hybrid density functionals: Insights and applications, 10.1002/pssb.201046195
  21. Madsen Georg K.H., Singh David J., BoltzTraP. A code for calculating band-structure dependent quantities, 10.1016/j.cpc.2006.03.007
  22. 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
  23. Freysoldt Christoph, Neugebauer Jörg, Van de Walle Chris G., FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations, 10.1103/physrevlett.102.016402
  24. Freysoldt Christoph, Neugebauer Jörg, Van de Walle Chris G., Electrostatic interactions between charged defects in supercells, 10.1002/pssb.201046289
  25. Hubert Hervé, Devouard Bertrand, Garvie Laurence A. J., O'Keeffe Michael, Buseck Peter R., Petuskey William T., McMillan Paul F., 10.1038/34885
  26. Ogitsu Tadashi, Schwegler Eric, Galli Giulia, β-Rhombohedral Boron: At the Crossroads of the Chemistry of Boron and the Physics of Frustration, 10.1021/cr300356t
  27. Yanagi Hiroshi, Hase Tomomi, Ibuki Shuntaro, Ueda Kazushige, Hosono Hideo, Bipolarity in electrical conduction of transparent oxide semiconductor CuInO2 with delafossite structure, 10.1063/1.1355673
  28. Sasaki Makoto, Shimode Mikio, Fabrication of bipolar CuInO2 with delafossite structure, 10.1016/s0022-3697(03)00071-4
  29. Nomura Kenji, Kamiya Toshio, Hosono Hideo, Ambipolar Oxide Thin-Film Transistor, 10.1002/adma.201101410
  30. Varley J. B., Schleife A., Janotti A., Van de Walle C. G., Ambipolar doping in SnO, 10.1063/1.4819068
  31. Quackenbush N. F., Allen J. P., Scanlon D. O., Sallis S., Hewlett J. A., Nandur A. S., Chen B., Smith K. E., Weiland C., Fischer D. A., Woicik J. C., White B. E., Watson G. W., Piper L. F. J., Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory, 10.1021/cm401343a
  32. Li Dong, Ching W. Y., Electronic structure and optical properties of theB12O2crystal, 10.1103/physrevb.54.1451
  33. Lee Seongbok, Kim Suck Whan, Bylander D. M., Kleinman Leonard, Crystal structure, formation enthalpy, and energy bands ofB6O, 10.1103/physrevb.44.3550
  34. van Schilfgaarde M., Kotani Takao, Faleev S., Quasiparticle Self-ConsistentGWTheory, 10.1103/physrevlett.96.226402
  35. Kharlamov Alexei I., Kirillova Nadezhda V., 10.1023/a:1016024901635
  36. Van de Walle Chris G., Neugebauer Jörg, First-principles calculations for defects and impurities: Applications to III-nitrides, 10.1063/1.1682673
  37. H. Afeefy, Neutral Thermochemical data in NIST Chemistry WebBook, NIST Standard Reference Database Number 69 (2010)
  38. Jain Anubhav, Ong Shyue Ping, Hautier Geoffroy, Chen Wei, Richards William Davidson, Dacek Stephen, Cholia Shreyas, Gunter Dan, Skinner David, Ceder Gerbrand, Persson Kristin A., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, 10.1063/1.4812323
  39. Scanlon David O., Morgan Benjamin J., Watson Graeme W., Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U, 10.1063/1.3231869
  40. Herrmann Mathias, Swarnakar Akhilesh Kumar, Thiele Maik, Van der Biest Omer, Sigalas Iakovos, High temperature properties of B6O-materials, 10.1016/j.jeurceramsoc.2011.05.017
  41. Zunger Alex, Practical doping principles, 10.1063/1.1584074
  42. Robertson J., Clark S. J., Limits to doping in oxides, 10.1103/physrevb.83.075205
  43. Scanlon David O., Watson Graeme W., On the possibility of p-type SnO2, 10.1039/c2jm34352e
  44. Wagner Philipp, Ewels Christopher P., Suarez-Martinez Irene, Guiot Vincent, Cox Stephen F. J., Lord James S., Briddon Patrick R., Behavior of hydrogen ions, atoms, and molecules inα-boron studied using density functional calculations, 10.1103/physrevb.83.024101
  45. Varley J B, Peelaers H, Janotti A, Van de Walle C G, Hydrogenated cation vacancies in semiconducting oxides, 10.1088/0953-8984/23/33/334212
  46. Neugebauer Jörg, Van de Walle Chris G., Role of hydrogen in doping of GaN, 10.1063/1.116027
  47. Bills (Mrs.)P.M., Lewis D., Non-stoichiometry of boron suboxide (B6O), 10.1016/0022-5088(76)90284-8
  48. Lyons John L., Janotti Anderson, Van de Walle Chris G., Shallow versus Deep Nature of Mg Acceptors in Nitride Semiconductors, 10.1103/physrevlett.108.156403
  49. Tate J., Ju H. L., Moon J. C., Zakutayev A., Richard A. P., Russell J., McIntyre D. H., Origin ofp-type conduction in single-crystalCuAlO2, 10.1103/physrevb.80.165206
  50. Nagaraja Arpun R., Perry Nicola H., Mason Thomas O., Tang Yang, Grayson Matthew, Paudel Tula R., Lany Stephan, Zunger Alex, Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4, 10.1111/j.1551-2916.2011.04771.x
  51. Bosman A.J., van Daal H.J., Small-polaron versus band conduction in some transition-metal oxides, 10.1080/00018737000101071
  52. Carrard M., Emin D., Zuppiroli L., Defect clustering and self-healing of electron-irradiated boron-rich solids, 10.1103/physrevb.51.11270