First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe2. (15th February 2017)

• Record Type: Journal Article
• Authors: Malitckaya, Maria; Komsa, Hannu‐Pekka; Havu, Ville; Puska, Martti J.
• Is Part Of: Advanced Electronic Materials. Volume 3:Number 6(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-02-15
• Subjects: CuInSe2 -- density functional theory -- native point defects -- solar cells; Materials -- Electric properties -- Periodicals; Materials science -- Periodicals; Magnetic materials -- Periodicals; Electronic apparatus and appliances -- Periodicals; 537
• DOI: 10.1002/aelm.201600353
• Languages: English
• ISSNs: 2199-160X

Abstract

Abstract : Point defects and complexes may affect significantly physical, optical, and electrical properties of semiconductors. The Cu(In, Ga)Se2 alloy is an absorber material for low‐cost thin‐film solar cells. Several recently published computational investigations show contradicting results for important point defects such as copper antisite substituting indium (CuIn ), indium vacancy (VIn ), and complexes of point defects in CuInSe2 . In the present work effects of the most important computational parameters are studied especially on the formation energies of point defects. Moreover, related to defect identification by the help of their calculated properties possible explanations are discussed for the three acceptors, occuring in photoluminescence measurements of Cu‐rich samples. Finally, new insight into comparison between theoretical and experimental results is presented in the case of varying chemical potentials and of formation of secondary phases. Abstract : Native point defects play an important role in determining the electrical and optical properties of the Cu(In, Ga)Se2 thin‐film solar‐cell absorber. First‐principles calculations are performed for formation energies of native point defects in CuInSe2 and the results are contrasted to the remarkable scatter in the predictions of the recent literature.