Effect of sodium incorporation into CuInSe2 from first principles

被引：73

作者：

Oikkonen, L. E. ^{[1
]}

Ganchenkova, M. G. ^{[1
,2
]}

Seitsonen, A. P. ^{[3
]}

Nieminen, R. M. ^{[1
]}

机构：

[1] Aalto Univ, Dept Appl Phys, COMP Ctr Excellence, FI-00076 Espoo, Finland

[2] Natl Res Nucl Univ MEPhI, Dept Mat Sci, Moscow 115409, Russia

[3] Univ Zurich, Inst Phys Chem, CH-8057 Zurich, Switzerland

来源：

JOURNAL OF APPLIED PHYSICS | 2013年 / 114卷 / 08期

基金：

芬兰科学院;

关键词：

TOTAL-ENERGY CALCULATIONS; SOLAR-CELLS; CU(IN; GA)SE-2; NA; EFFICIENCY;

D O I：

10.1063/1.4819105

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The presence of small amounts of sodium has been shown to improve the electronic performance of Cu(In,Ga)Se-2 (CIGS) solar cells, but the origins of this effect have not yet been fully resolved. In this work, we have addressed the questions involving the role of sodium in CuInSe2 (CIS) using density-functional-theory-based calculations. We find no direct way how the creation of Na-related point defects in bulk CIS would enhance p-type conductivity. Instead, we demonstrate that Na reduces copper mass transport due to the capture of copper vacancies by Na-Cu defects. This finding provides an explanation for experimental measurements where the presence of Na has been observed to decrease copper diffusion. The suggested mechanism can also impede V-Cu-related cluster formation and lead to measurable effects on defect distribution within the material. (C) 2013 AIP Publishing LLC.

引用

页数：5

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