Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment

被引：267

作者：

Scanlon, David O. ^{[1
]}

Morgan, Benjamin J. ^{[1
]}

Watson, Graeme W. ^{[1
]}

Walsh, Aron ^{[2
]}

机构：

[1] Trinity Coll Dublin, Sch Chem, Dublin 2, Ireland

[2] UCL, Dept Chem, London WC1H 0AJ, England

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 09期

基金：

爱尔兰科学基金会;

关键词：

CUPROUS-OXIDE; ELECTRICAL-CONDUCTIVITY; DEFECT MECHANISMS; OXYGEN VACANCIES; SINGLE-CRYSTAL; AB-INITIO; TRANSPORT; ENERGY; COPPER; DELAFOSSITES;

D O I：

10.1103/PhysRevLett.103.096405

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Understanding conduction in Cu2O is vital to the optimization of Cu-based p-type transparent conducting oxides. Using a screened hybrid-density-functional approach we have investigated the formation of p-type defects in Cu2O giving rise to single-particle levels that are deep in the band gap, consistent with experimentally observed activated, polaronic conduction. Our calculated transition levels for simple and split copper vacancies explain the source of the two distinct hole states seen in DLTS experiments. The necessity of techniques that go beyond the present generalized-gradient- and local-density-approximation techniques for accurately describing p-type defects in Cu(I)-based oxides is discussed.

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页数：4

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