Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis

被引：102

作者：

Scanlon, David O. ^{[1
]}

Walsh, Aron ^{[2
]}

Watson, Graeme W. ^{[1
]}

机构：

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

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

来源：

CHEMISTRY OF MATERIALS | 2009年 / 21卷 / 19期

基金：

爱尔兰科学基金会;

关键词：

ELECTRONIC-STRUCTURE; AB-INITIO; ELECTRICAL-CONDUCTION; CUPROUS DELAFOSSITES; DEFECT MECHANISMS; OXYGEN VACANCIES; THIN-FILMS; SEMICONDUCTOR; 1ST-PRINCIPLES; EVOLUTION;

D O I：

10.1021/cm9015113

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Discovering new candidate p-type transparent conducting oxides has become a major goal for material scientists. Recently delafossite CuBO2 has been proposed as a promising candidate, showing good room temperature electrical conductivity and excellent transparency [Appl. Phys. Lett. 2007, 91, 092123]. In this article we report a density functional theory investigation of CuBO2, examining the geometry and electronic structure using GGA corrected for on-site Coulomb interactions (GGA + U) and a hybrid density functional (HSE06). From analysis of the calculated band structure, density of states, and optical absorption, we predict an indirect fundamental band gap of similar to 3.1 eV and a direct optical band gap of similar to 3.6 eV. The hole effective mass at the valence band maximum indicates the potential for good p-type conductivity, consistent with the reported experimental results. These results are discussed in relation to other delafossite oxides.

引用

页码：4568 / 4576

页数：9