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.
Author
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 021002Subject Categories
Atom and Molecular Physics and Optics
Other Physics Topics
Condensed Matter Physics
DOI
10.7567/1882-0786/aafa0d