First-principles studies on linear and nonlinear optical effects in Ln{sub 4}GaSbS{sub 9} (Ln=Ce-Nd, Sm, Gd-Tm, Lu)
- 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)
Density functional theory (DFT) calculations have been performed on electronic structures of 11 middle-infrared (mid-IR) nonlinear optical quaternary sulfides: Ln{sub 4}GaSbS{sub 9} (Ln=Ce-Nd, Sm, Gd-Tm, Lu). Our results show that Ln{sub 4}GaSbS{sub 9} are indirect gap semiconductors with a slight band gap increase from Ce to Lu. Their linear optical properties, including refractive index, absorption coefficient and energy loss function, as well as the nonlinear optical coefficients including static d{sub 31}, d{sub 32}, d{sub 33} and dynamic d{sub 32}, are calculated. More importantly, the strong SHG response of Ln{sub 4}GaSbS{sub 9} can be attributed to the electronic transitions from S 3p states in valence bands (VB) to Sb-S and Ln-S antibonding states (CB). - Graphical Abstract: Density functional theory (DFT) calculations on Ln{sub 4}GaSbS{sub 9} reveal their linear optical properties, including refractive index, adsorption coefficient and energy loss function, the nonlinear optical coefficients including static d{sub 31}, d{sub 32}, d{sub 33} and dynamic d{sub 32}, as well as the origins of the strong SHG response. Highlights: Black-Right-Pointing-Pointer First-principles studies on a newly discovered NLO active family Ln{sub 4}GaSbS{sub 9}. Black-Right-Pointing-Pointer Reports static SHG coefficients (d{sub 31}, d{sub 32}, d{sub 33}) and dynamic d{sub 32}. Black-Right-Pointing-Pointer Reveals the origin of the strong SHG response.
- OSTI ID:
- 22149901
- Journal Information:
- Journal of Solid State Chemistry, Vol. 195; Other Information: Copyright (c) 2012 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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