Ideal half-filled intermediate band position in CuGaS 2 generated by Sb-related defect complex: A first-principles study
Journal article, 2019

Cu-based chalcopyrite compounds have attracted much attention for photovoltaic application, while some of them (like CuGaS 2 ) 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 CuGaS 2 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 CuGaS 2 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, non-equilibrium growth methods are suggested to prepare samples inheriting the excellent adsorption coefficients.


Dan Huang

Guangxi University

Guilin University of Electronic Technology

Yang Xue

Guangxi University

Wentong Zhou

Guangxi University

Jingwen Jiang

Guangxi University

Hua Ning

Guangxi University

Guilin University of Electronic Technology

Jin Guo

Guangxi University

Guilin University of Electronic Technology

Yu Jun Zhao

South China University of Technology

Rongzhen Chen

Chalmers, Computer Science and Engineering (Chalmers), CSE Verksamhetsstöd

Clas Persson

University of Oslo

Applied Physics Express

18820778 (ISSN) 18820786 (eISSN)

Vol. 12 2 021002

Subject Categories

Atom and Molecular Physics and Optics

Other Physics Topics

Condensed Matter Physics



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