Title :
Defect Formation Energies in Chalcopyrite-Type AgInSe2 and the Rerated Chalcopyrite Compounds by First Principles Calculations
Author :
Maeda, T. ; Takeichi, T. ; Wada, T.
Author_Institution :
Dept. of Mater. Chem., Ryukoku Univ., Ohtsu
Abstract :
First-principles pseudopotential calculations using plane-wave basis functions were performed to quantitatively evaluate the formation energies of atomic vacancies in chalcopyrite-type AgInSe2, and the related chalcopyrite compounds, AgGaSe2 and AgAISe 2. In all these chalcopyrite-type AgMSe2 (M=In, Ga, Al), the formation energy of Ag vacancy is smaller than those of the other atomic vacancies. Formation energy of the Ag vacancy in AgInSe2 is greatly dependent on the chemical potentials of constituent elements. The formation energy of Ag vacancy in AgMSe2 (M=In, Ga, Al) is larger than that of Cu vacancy in CuMSe2 . The result indicates that the Ag vacancy in AgMSe2 is more difficult to be formed than the Cu vacancy in the corresponding Cu-based chalcopyrite compounds
Keywords :
ab initio calculations; aluminium compounds; chemical potential; gallium compounds; indium compounds; pseudopotential methods; silver compounds; ternary semiconductors; vacancies (crystal); AgAlSe2; AgGaSe2; AgInSe2; Cu-based chalcopyrite compounds; atomic vacancies; chemical potentials; defect formation energies; first-principle pseudopotential calculations; plane-wave basis functions; Chemical elements; Chemistry; Computational Intelligence Society; Content addressable storage; Density functional theory; Lattices; Mesh generation; Optimization methods; Performance evaluation; Photovoltaic cells;
Conference_Titel :
Photovoltaic Energy Conversion, Conference Record of the 2006 IEEE 4th World Conference on
Conference_Location :
Waikoloa, HI
Print_ISBN :
1-4244-0017-1
Electronic_ISBN :
1-4244-0017-1
DOI :
10.1109/WCPEC.2006.279486
