Journal ArticleDOI
Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide.
Sukit Limpijumnong,Sukit Limpijumnong,Shengbai Zhang,Su-Huai Wei,Chul Hong Park,Chul Hong Park +5 more
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TLDR
Based on first-principles calculations, a model for large-size-mismatched group-V dopants in ZnO agrees with the recent observations that both As and Sb have low acceptor-ionization energies and that to obtain p-type Zn O requires O-rich growth or annealing conditions.Abstract:
Based on first-principles calculations, a model for large-size-mismatched group-V dopants in ZnO is proposed. The dopants do not occupy the O sites as is widely perceived, but rather the Zn sites: each forms a complex with two spontaneously induced Zn vacancies in a process that involves fivefold As coordination. Moreover, an As(Zn)-2V(Zn) complex may have lower formation energy than any of the parent defects. Our model agrees with the recent observations that both As and Sb have low acceptor-ionization energies and that to obtain p-type ZnO requires O-rich growth or annealing conditions.read more
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Fundamentals of zinc oxide as a semiconductor
TL;DR: In this article, the status of zinc oxide as a semiconductor is discussed and the role of impurities and defects in the electrical conductivity of ZnO is discussed, as well as the possible causes of unintentional n-type conductivity.
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Native point defects in ZnO
TL;DR: In this paper, the authors performed a comprehensive first-principles investigation of point defects in ZnO based on density functional theory within the local density approximation (LDA) as well as the $\mathrm{LDA}+U$ approach for overcoming the band-gap problem.
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First-principles calculations for point defects in solids
Christoph Freysoldt,Blazej Grabowski,Tilmann Hickel,Jörg Neugebauer,Georg Kresse,Anderson Janotti,Chris G. Van de Walle +6 more
TL;DR: The theoretical modeling of point defects in crystalline materials by means of electronic-structure calculations, with an emphasis on approaches based on density functional theory (DFT), is reviewed in this paper.
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Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Stephan Lany,Alex Zunger +1 more
TL;DR: In this paper, the authors compared the results of different gap-correction methods and concluded that to date there is no universal scheme for band gap correction in general defect systems, and they turn instead to classification of different types of defect behavior to provide guidelines on how the physically correct situation in an LDA defect calculation can be recovered.
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ZnO : From basics towards applications
TL;DR: In this article, the authors review the fundamental properties of ZnO and of ZNO-based nanostructures, doping as well as present and future applications with emphasis on the electronic and optical properties including stimulated emission.