Citation

Lim, Thong Leng and Chang, Yee Hui Robin and Yoon, Tiem Leong and Koh, Pin Wai and Tuh, Moi Hua (2019) Frequency dependent linear and nonlinear optical properties of compositionally tuned inorganic CsSnX (X = Br, I) composites. Journal of Alloys and Compounds, 779. pp. 497-504. ISSN 0925-8388

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Abstract

Structural, electronic and optical properties of CsSnX (X = Br, I) system have been thoroughly investigated by means of an unbiased crystal structure screening, density functional theory and perturbation approach. Crystallography of known parent structures, CsI and CsBr were well replicated compared to experimental observations. Experimentally verified cubic Cs2SnI6 phase was operatively reproduced. Its computed crystal class and simulated XRD pattern match the available experimental data, hence signifying the robustness of methodology applied. Other energetically and dynamically stable structures include cubic Cs2SnBr6, triclinic Cs2Sn2Br6 and Cs2Sn2I6. These phases are direct semiconductors which exhibit non-monotonic association between GW corrected band gap and halogen type or atomic mass. Instead, their energy gap is determined by the structure of CsSn halide compounds, and span an energy range from mid infrared to near ultraviolet region. The GW-raised gap was incorporated as scissor shift to ensure good reliability of optical calculations. Dynamical dielectric function, adsorption coefficient, energy-loss and refractive index spectrum of aforementioned phases were acquired. Both novel Cs2Sn2Br6 and Cs2Sn2I6 phases have impressive zero limit second-order susceptibility ranging from 3.1 p.m. V−1 to 22.8 p.m. V−1.

Item Type:	Article
Uncontrolled Keywords:	Optical properties
Subjects:	Q Science > QD Chemistry > QD901-999 Crystallography
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Suzilawati Abu Samah
Date Deposited:	05 Jan 2022 01:20
Last Modified:	05 Jan 2022 01:20
URII:	http://shdl.mmu.edu.my/id/eprint/8932

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