Density functional theory study of ordered defect Cu-(In,Ga)-Se compounds

• CuIn1-xGaxSe2 is used as absorber material in thin-film photovoltaics. Presence of defect arrays of 2V(Cu)(-) + X-Cu(2+) complexes (X = In or Ga) in the material results in the formation of ordered defect phases, like for instance Cu(In1-xGax)(3)Se-5 and Cu(In1-xGax)(5)Se-8. An understanding of these defects phases is of considerably importance since they can strongly affect the performance of the solar cell. Density functional theory calculation with a hybrid functional is carried out to study the electronic structures and optical properties of these ordered defect phases. Fundamental properties, such as the band bowing, the band alignment and the absorption coefficients, are presented, and their dependence on material composition is discussed.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering (hsv//eng)

Nyckelord

ordered defect compounds

CuIn1-xGaxSe2

density functional theory

optical properties

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