Hydrogen states in mixed-cation CuIn(1-x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy

被引：7

作者：

Marinopoulos, A. G. ^{[1
]}

Vilao, R. C. ^{[1
]}

Alberto, H., V ^{[1
]}

Ribeiro, E. F. M. ^{[1
]}

Gil, J. M. ^{[1
]}

Mengyan, P. W. ^{[2
]}

Goeks, M. R. ^{[2
]}

Kauk-Kuusik, M. ^{[3
]}

Lord, J. S. ^{[4
]}

机构：

[1] Univ Coimbra, Dept Phys, CFisUC, P-3004516 Coimbra, Portugal

[2] Northern Michigan Univ, Dept Phys, Marquette, MI USA

[3] Tallinn Univ Technol, Dept Mat & Environm Technol, Tallinn, Estonia

[4] Rutherford Appleton Lab, ISIS Facil, Didcot, Oxon, England

来源：

PHILOSOPHICAL MAGAZINE | 2021年 / 101卷 / 22期

关键词：

Chalcopyrite solar cells; ab initio calculations; hydrogen; muon spectroscopy; CUINSE2; FILMS;

D O I：

10.1080/14786435.2021.1972178

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations were performed jointly with muon-spin (mu SR) spectroscopy experiments in order to examine the electrical activity of hydrogen in mixed-cation chalcopyrite Cu(In1-x,Ga-x)Se-2 (CIGS) alloys and other related compounds commonly used as absorbers in solar-cell technology. The study targeted the range of Ga concentrations most relevant in typical solar cells. By means of a hybrid-functional approach the charge-transition levels of hydrogen were determined and the evolution of the defect pinning level, E(+/-), was monitored as a function of the Ga content. The use of E(+/-) as a metric of the charge-neutrality level allowed the alignment of band structures, thus providing the band offsets between the CuInSe2 compound and the CIGS alloys. The mu SR measurements in both thin-film and bulk CIGS materials confirmed that the positively charged state is the thermodynamically stable configuration of hydrogen for p-type conditions. The interpretation of the mu SR data further addressed the existence of a metastable quasi-atomic neutral configuration that was resolved from the calculations and led to a formation model for muon implantation.

引用

页码：2412 / 2434

页数：23

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