Electronic structures and optical properties of wurtzite type LiBSe{sub 2} (B=Al, Ga, In): A first-principles study
- State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China)
- Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002 (China)
The electronic structures of three wurtzite type isostructural compounds LiBSe{sub 2} (B=Al, Ga, In) are studied by the density functional theory (DFT). The results reveal that the presence of Li cations has direct influence on neither the band gaps (Eg) nor the bonding levels, but plays an important role in the stabilization of the structures. The band structures and densities of states (DOS) are analyzed in detail, and the band gaps of LiBSe{sub 2} adhere to the following trend Eg{sub (LiAlSe2)}>Eg{sub (LiGaSe2)}>Eg{sub (LiInSe2)}, which is in agreement with the decrease of the bond energy of the corresponding Se 4p-B s antibonding orbitals. The role of the active s electrons of B element on the band gaps is also discussed. Finally, the optical properties are predicted, and the results would be a guide to understand the experiments. - Graphical abstract: The electronic structures and optical properties of wurtzite type LiBSe{sub 2} (B=Al, Ga, In) have been studied by the DFT calculations. And the correlation of the electronegative of B element and the band gap decrease-trend are discussed. The comparison between different calculation methods and the experimental results is presented.
- OSTI ID:
- 21128470
- Journal Information:
- Journal of Solid State Chemistry, Vol. 181, Issue 9; Other Information: DOI: 10.1016/j.jssc.2008.05.047; PII: S0022-4596(08)00293-4; Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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