Electronic structure and defect properties of B6O from hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor
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Geoffroy Hautier | Anna Miglio | Joel B. Varley | V. Lordi | G. Hautier | A. Miglio | V. Lordi | J. Varley
[1] David J. Singh,et al. BoltzTraP. A code for calculating band-structure dependent quantities , 2006, Comput. Phys. Commun..
[2] L. Daemen,et al. Boron suboxide: As hard as cubic boron nitride , 2002 .
[3] M. Shimode,et al. Fabrication of bipolar CuInO2 with delafossite structure , 2003 .
[4] Anubhav Jain,et al. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis , 2012 .
[5] P. Briddon,et al. Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations , 2011, 1103.3374.
[6] Giulia Galli,et al. β-Rhombohedral boron: at the crossroads of the chemistry of boron and the physics of frustration. , 2013, Chemical reviews.
[7] Jörg Neugebauer,et al. Role of hydrogen in doping of GaN , 1996 .
[8] H. Hosono,et al. SrCu2O2: A p-type conductive oxide with wide band gap , 1998 .
[9] K. E. Morgan,et al. Some crystallography, chemistry, physics, and thermodynamics of B12O2, B12P2, B12As2, and related alpha-boron type crystals , 2014 .
[10] Gerbrand Ceder,et al. Identification and design principles of low hole effective mass p-type transparent conducting oxides , 2013, Nature Communications.
[11] J. Woicik,et al. Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory , 2013 .
[12] Andrew G. Glen,et al. APPL , 2001 .
[13] A. Zakutayev,et al. Origin of p-type conduction in single-crystal CuAlO2 , 2009 .
[14] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[15] Unusual properties of icosahedral boron-rich solids , 2006 .
[16] Emin,et al. Defect clustering and self-healing of electron-irradiated boron-rich solids. , 1995, Physical review. B, Condensed matter.
[17] G. G. Stokes. "J." , 1890, The New Yale Book of Quotations.
[18] Lee,et al. Crystal structure, formation enthalpy, and energy bands of B6O. , 1991, Physical review. B, Condensed matter.
[19] C. Walle,et al. First-principles calculations for defects and impurities: Applications to III-nitrides , 2004 .
[20] H. Masumoto,et al. Thermoelectric Properties of Hot-pressed Boron Suboxide (B6O) , 2002 .
[21] K. Ellmer. Past achievements and future challenges in the development of optically transparent electrodes , 2012, Nature Photonics.
[22] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[23] G. Scuseria,et al. Hybrid functionals based on a screened Coulomb potential , 2003 .
[24] J. Robertson,et al. Limits to doping in oxides , 2011 .
[25] Kristin A. Persson,et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation , 2013 .
[26] Jörg Neugebauer,et al. Electrostatic interactions between charged defects in supercells , 2011 .
[27] A. Janotti,et al. Ambipolar doping in SnO , 2013 .
[28] K. N. Dollman,et al. - 1 , 1743 .
[29] A. Zunger,et al. Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4 , 2012 .
[30] A. J. Bosman,et al. Small-polaron versus band conduction in some transition-metal oxides , 1970 .
[31] Stefan Goedecker,et al. ABINIT: First-principles approach to material and nanosystem properties , 2009, Comput. Phys. Commun..
[32] H. Hosono,et al. Bipolarity in electrical conduction of transparent oxide semiconductor CuInO2 with delafossite structure , 2001 .
[33] Kalyan Kumar Chattopadhyay,et al. Recent developments in the emerging field of crystalline p-type transparent conducting oxide thin films , 2005 .
[34] Hideo Hosono,et al. Ambipolar Oxide Thin‐Film Transistor , 2011, Advanced materials.
[35] O. Kurakevych,et al. Experimental study and critical review of structural, thermodynamic and mechanical properties of superhard refractory boron suboxide B6O , 2011, 1107.4895.
[36] A. Pasquarello,et al. Defect levels through hybrid density functionals: Insights and applications , 2011 .
[37] Takao Kotani,et al. Quasiparticle self-consistent GW theory. , 2006, Physical review letters.
[38] D. Ginley,et al. Handbook of transparent conductors , 2011 .
[39] N. Kirillova,et al. Properties of Boron Suboxide B13O2 , 2002 .
[40] Graeme W Watson,et al. Modeling the polaronic nature of p-type defects in Cu2O: the failure of GGA and GGA + U. , 2009, The Journal of chemical physics.
[41] Alex Zunger,et al. Practical doping principles , 2003 .
[42] D. Lewis,et al. Non-stoichiometry of boron suboxide (B6O) , 1976 .
[43] D. Scanlon,et al. On the possibility of p-type SnO2 , 2012 .
[44] A. Janotti,et al. Hydrogenated cation vacancies in semiconducting oxides , 2011, Journal of physics. Condensed matter : an Institute of Physics journal.
[45] A. Janotti,et al. Shallow versus deep nature of Mg acceptors in nitride semiconductors. , 2012, Physical review letters.
[46] C. Freysoldt,et al. Fully ab initio finite-size corrections for charged-defect supercell calculations. , 2009, Physical review letters.
[47] P. Buseck,et al. Icosahedral packing of B12 icosahedra in boron suboxide (B6O) , 1998, Nature.
[48] Hideo Hosono,et al. P-type electrical conduction in transparent thin films of CuAlO2 , 1997, Nature.
[49] O. Biest,et al. High temperature properties of B6O-materials , 2011 .
[50] Guojia Fang,et al. p‐type transparent conducting oxides , 2006 .
[51] David S. Ginley,et al. Transparent Conducting Oxides , 2000 .