Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides
John Buckeridge,Charles Richard Catlow,Matthew R. Farrow,Andrew J. Logsdail,David O. Scanlon,Thomas W. Keal,Paul Sherwood,Scott M. Woodley,Alexey A. Sokol,Aron Walsh +9 more
TLDR
In this paper, the formation and ionization energies of oxygen vacancies in three representative transparent conducting oxides (In 2 O 3, SnO 2, and ZnO) were computed using a hybrid quantum mechanical/molecular mechanical embedded cluster approach.Abstract:
The source of n -type conductivity in undoped transparent conducting oxides has been a topic of debate for several decades. The point defect of most interest in this respect is the oxygen vacancy, but there are many conflicting reports on the shallow versus deep nature of its related electronic states. Here, using a hybrid quantum mechanical/molecular mechanical embedded cluster approach, we have computed formation and ionization energies of oxygen vacancies in three representative transparent conducting oxides: In 2 O 3 , SnO 2 , and ZnO. We find that, in all three systems, oxygen vacancies form well-localized, compact donors. We demonstrate, however, that such compactness does not preclude the possibility of these states being shallow in nature, by considering the energetic balance between the vacancy binding electrons that are in localized orbitals or in effective-mass-like diffuse orbitals. Our results show that, thermodynamically, oxygen vacancies in bulk In 2 O 3 introduce states above the conduction band minimum that contribute significantly to the observed conductivity properties of undoped samples. For ZnO and SnO 2 , the states are deep, and our calculated ionization energies agree well with thermochemical and optical experiments. Our computed equilibrium defect and carrier concentrations, however, demonstrate that these deep states may nevertheless lead to significant intrinsic n -type conductivity under reducing conditions at elevated temperatures. Our study indicates the importance of oxygen vacancies in relation to intrinsic carrier concentrations not only in In 2 O 3 , but also in SnO 2 and ZnO.read more
Citations
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Aqueous Rechargeable Zn-ion Batteries: Strategies for Improving the Energy Storage Performance.
Sourav Mallick,C. Retna Raj +1 more
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Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies
Qing Hou,John Buckeridge,Tomas Lazauskas,David Mora-Fonz,Alexey A. Sokol,Scott M. Woodley,C. Richard A. Catlow +6 more
TL;DR: In this paper, a consistent interatomic force field for indium sesquioxide (In2O3) and tin dioxide (SnO2) was derived to reproduce lattice energies and, consequently, the oxygen vacancy formation energies in the respective binary compounds.
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Nonlinear optical response of bulk ZnO crystals with different content of intrinsic defects
A.V. Uklein,V.V. Multian,Galina M. Kuz’micheva,Rostyslav P. Linnik,Vladyslav V. Lisnyak,Anatoli I. Popov,V. Ya. Gayvoronsky +6 more
TL;DR: In this article, the nonlinear optical properties of defect-rich ZnO single crystals were studied in details within the excitation of the continuous wave (CW) and pulsed laser radiation at 532 nm (2.33
Journal ArticleDOI
Role of point defects in the electrical and optical properties of In 2 O 3
Intuon Chatratin,Intuon Chatratin,Fernando P. Sabino,Pakpoom Reunchan,Pakpoom Reunchan,Sukit Limpijumnong,Joel B. Varley,Chris G. Van de Walle,Anderson Janotti +8 more
TL;DR: In this article, the authors investigate the effects of point defects on the electrical and optical properties of point-depletion devices and find that donor defects are in general more favorable than acceptor defects, except near O-rich conditions.
Journal ArticleDOI
Donor and acceptor characteristics of native point defects in GaN
Zijuan Xie,Zijuan Xie,Yu Sui,John Buckeridge,C. Richard A. Catlow,Thomas W. Keal,Paul Sherwood,Aron Walsh,Aron Walsh,Matthew R. Farrow,David O. Scanlon,Scott M. Woodley,Alexey A. Sokol +12 more
TL;DR: In this paper, the effect of point defects on the semiconducting behavior and optoelectronic response of gallium nitride has been investigated using hybrid quantum mechanical/molecular mechanical simulations.
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