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- W2023492407 abstract "Abstract We studied characteristics of chemical bond and vacancy formation in chalcopyrite‐type CuInSe 2 (CIS) by first principles calculations. The chalcopyrite‐type CIS has two kinds of chemical bonds, Cu‐Se and In‐Se. The Cu‐Se bond is a weak covalent bonding because electrons occupy both bonding and antibonding orbitals of Cu 3d and Se 4p and occupy only the bonding orbital (a 1 ) of Cu 4s and Se 4p and do not occupy the antibonding orbital (a 1 * ) of Cu 4s and Se 4p. On the other hand, the In‐Se bond has a partially covalent and partially ionic character because the In 5s orbital covalently interacts with Se 4p; the In 5p orbital is higher than Se 4p and so the electron in the In 5p orbital moves to the Se 4p orbital. The average bond order of the Cu‐Se and In‐Se bonds can be calculated to be 1/4 and 1, respectively. The bond order of Cu‐Se is smaller than that of In‐Se. The characteristics of these two chemical bonds are related to the formation of Cu and In vacancies in CIS. The formation energy of the Cu vacancy is smaller than that of the In vacancy under both Cu‐poor and In‐poor conditions. The displacement (Δ l ) of the surrounding Se atoms after the formation of the Cu vacancy is smaller than the Δ l after the formation of the In vacancy. The interesting and unique characteristics of CIS are discussed on the basis of the characteristics of the chemical bond. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
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- W2023492407 date "2009-05-01" @default.
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- W2023492407 title "Characteristics of chemical bond and vacancy formation in chalcopyrite‐type CuInSe <sub>2</sub> and related compounds" @default.
- W2023492407 doi "https://doi.org/10.1002/pssc.200881234" @default.
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