Strong excitonic effects in CuAlO2 delafossite transparent conductive oxides

被引：76

作者：

Laskowski, Robert ^{[1
]}

Christensen, Niels Egede ^{[2
]}

Blaha, Peter ^{[1
]}

Palanivel, Balan ^{[3
]}

机构：

[1] Vienna Univ Technol, Inst Mat Chem, A-1060 Vienna, Austria

[2] Univ Aarhus, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

[3] Pondicherry Engn Coll, Dept Phys, Pondicherry 605014, India

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 16期

基金：

奥地利科学基金会;

关键词：

band structure; binding energy; copper compounds; density functional theory; dielectric function; dielectric materials; electron-hole recombination; excitons; localised states; semiconductor materials; ELECTRONIC-STRUCTURE; DIELECTRIC-CONSTANT; GREENS-FUNCTION; INSULATORS; SEMICONDUCTORS; EXCITATIONS; GRADIENT;

D O I：

10.1103/PhysRevB.79.165209

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The imaginary part of the dielectric function of CuAlO2 has been calculated including the electron-hole correlation effects within Bethe-Salpeter formalism (BSE). In the initial step of the BSE solver the band structure was calculated within density-functional theory plus an orbital field (LDA/GGA+U) acting on Cu atoms. We discuss the influence of the strength of the additional orbital field on the band structure, electric field gradients, and the dielectric function. The calculated dielectric function shows very strong electron-hole correlation effects manifested with large binding energies of the lowest excitons. The electron-hole pair for the lowest excitations are very strongly localized at a single Cu plane and confined within only a few neighboring shells.

引用

页数：7

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