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First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe 2
Author(s) -
Malitckaya Maria,
Komsa HannuPekka,
Havu Ville,
Puska Martti J.
Publication year - 2017
Publication title -
advanced electronic materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.25
H-Index - 56
ISSN - 2199-160X
DOI - 10.1002/aelm.201600353
Subject(s) - indium , materials science , crystallographic defect , vacancy defect , solar cell , semiconductor , photoluminescence , thin film , alloy , work (physics) , optoelectronics , point (geometry) , copper , chemical physics , condensed matter physics , nanotechnology , metallurgy , thermodynamics , chemistry , physics , geometry , mathematics
Point defects and complexes may affect significantly physical, optical, and electrical properties of semiconductors. The Cu(In,Ga)Se 2 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 (Cu In ), indium vacancy (V In ), and complexes of point defects in CuInSe 2 . 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.