Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2

被引：12

作者：

Birkett, Max ^{[1
]}

Savory, Christopher N. ^{[2
,3
]}

Rajpalke, Mohana K. ^{[4
]}

Linhart, Wojciech M. ^{[5
]}

Whittles, Thomas J. ^{[1
]}

Gibbon, James T. ^{[1
]}

Welch, Adam W. ^{[6
]}

Mitrovic, Ivona Z. ^{[7
]}

Zakutayev, Andriy ^{[6
]}

Scanlon, David O. ^{[2
,3
,8
]}

Veal, Tim D. ^{[1
]}

机构：

[1] Stephenson Inst Renewable Energy, Dept Phys, Liverpool L69 7ZF, Merseyside, England

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

[3] UCL, Thomas Young Ctr, Gower St, London WC1E 6BT, England

[4] Norwegian Univ Sci & Technol, Dept Elect Syst, NO-7491 Trondheim, Norway

[5] Wroclaw Univ Technol, Inst Expt Phys, PL-50370 Wroclaw, Poland

[6] Natl Renewable Energy Lab, Mat Sci Ctr, Denver West Pkwy, Denver, CO 80401 USA

[7] Univ Liverpool, Dept Elect Engn & Elect, Brownlow Hill, Liverpool L69 3GJ, Merseyside, England

[8] Diamond Light Source Ltd, Diamond House,Harwell Sci & Innovat Campus, Didcot OX11 0DE, Oxon, England

来源：

APL MATERIALS | 2018年 / 6卷 / 08期

基金：

英国工程与自然科学研究理事会;

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; THIN-FILMS; CHALCOSTIBITE CUSBS2; ELECTRONIC-STRUCTURE; ABSORBER MATERIAL; PSEUDOPOTENTIALS; TRANSITION; EMPLECTITE; DEPOSITION;

D O I：

10.1063/1.5030207

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The temperature-dependence of the band gap of the proposed photovoltaic absorber copper antimony sulphide (CuSbS2) has been studied by Fourier-transform infrared spectroscopy. The direct gap rises from 1.608 to 1.694 eV between 300 and 4.2 K. Below 200 K an exciton-like feature develops above the absorption edge at 1.82 eV. First-principles calculations evaluate band structure, band symmetries, and dipole selection rules, suggesting distinctly enhanced absorption for certain excitonic optical transitions. Striking consistency is seen between predicted dielectric and absorption spectra and those determined by ellipsometry, which reveal rapidly strengthening absorption passing 10(5) cm(-1) at 2.2 eV. These results suggest beneficial photovoltaic performance due to strong optical absorption arising from unusually strong electron-hole interactions in polycrystalline CuSbS2 material. (C) 2018 Author(s).

引用

页数：9

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