Ideal half-filled intermediate band position in CuGaS2 generated by Sb-related defect complex: a first-principles study
Artikel i vetenskaplig tidskrift, 2019

Cu-based chalcopyrite compounds have attracted much attention for photovoltaic application, while some of them (like CuGaS2) have energy gaps greater than the optimal value. An isolated and half-filled intermediate band located at the lower part of its original band gap exhibits in CuGaS2 with (Sb-Ga + Zn-Ga) or (Sb-Ga + V-cu) defect complex, in line with the intrinsic p-type conductivity of the host, revealed from our first-principles calculations. Subsequently, the absorption coefficients of CuGaS2 can cover the full solar light spectrum efficiently. Based on the defect formation energy calculations, however, these defect complexes are hard to reach a large concentration under equilibrium condition. Nevertheless, nonequilibrium growth methods are suggested to prepare samples inheriting the excellent adsorption coefficients.

Författare

Dan Huang

Guilin University of Electronic Technology

Guangxi University

Yang Xue

Guangxi University

Wentong Zhou

Guangxi University

Jingwen Jiang

Guangxi University

Hua Ning

Guangxi University

Guilin University of Electronic Technology

Jin Guo

Guilin University of Electronic Technology

Guangxi University

Yu-Jun Zhao

South China University of Technology

Rongzhen Chen

Chalmers, Data- och informationsteknik

Clas Persson

Universitetet i Oslo

Applied Physics Express

1882-0778 (ISSN)

Vol. 12 2 021002

Ämneskategorier

Annan fysik

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.7567/1882-0786/aafa0d

Mer information

Senast uppdaterat

2019-02-12