Selection Rule of Preferred Doping Site for n-Type Oxides

Li, Chong; Li, Jingbo; Li, Shu-Shen; Xia, Jian-Bai B.; Wei, Su-Huai

doi:10.1063/1.4731766

Title: Selection Rule of Preferred Doping Site for n-Type Oxides

Journal Article · Mon Jun 25 00:00:00 EDT 2012 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4731766· OSTI ID:1047926

Li, Chong; Li, Jingbo; Li, Shu-Shen; Xia, Jian-Bai B.; Wei, Su-Huai

Using first-principles calculations and analysis, we show that to create shallow n-type dopants in oxides, anion site doping is preferred for more covalent oxides such as SnO{sub 2} and cation site doping is preferred for more ionic oxides such as ZnO. This is because for more ionic oxides, the conduction band minimum (CBM) state actually contains a considerable amount of O 3s orbitals, thus anion site doping can cause large perturbation on the CBM and consequently produces deeper donor levels. We also show that whether it is cation site doping or anion site doping, the oxygen-poor condition should always be used.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1047926

Report Number(s):: NREL/JA-5900-54191; APPLAB; TRN: US201216%%559

Journal Information:: Applied Physics Letters, Vol. 100, Issue 26; Related Information: Article No. 262109; ISSN 0003-6951

Country of Publication:: United States

Language:: English

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