Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO3 from DFT calculations |
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Authors: | E. Moreira D.L. Azevedo E.W.S. Caetano V.N. Freire |
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Affiliation: | a Departamento de Física Teórica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN, Brazil b Centro de Educação e Saúde, Universidade Federal de Campina Grande, Campus Cuité, 58175-000 Cuité-PB, Brazil c Departamento de Física, Universidade Federal do Maranhão, Centro de Ciências Exatas e Tecnologia, 65085-580 São Luís-MA, Brazil d Instituto Federal de Educação, Ciência e Tecnologia do Ceará, Av. 13 de Maio, 2081, Benfica, 60040-531 Fortaleza-CE, Brazil e Departamento de Física, Universidade Federal do Ceará, Centro de Ciências, Caixa Postal 6030, Campus do Pici, 60455-760 Fortaleza-CE, Brazil f Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN, Brazil |
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Abstract: | Orthorhombic SrSnO3 was investigated using density functional theory (DFT) considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The electronic band structure, density of states, complex dielectric function, optical absorption, and the infrared and Raman spectra were computed. Calculated lattice parameters are close to the experimental measurements, and an indirect band gap (2.27 eV) was obtained within the GGA (LDA) level of calculation. Effective masses for holes and electrons were estimated, being very anisotropic in comparison with similar results for orthorhombic CaSnO3. The complex dielectric function and the optical absorption of SrSnO3 were shown to be sensitive to the plane of polarization of the incident light. The infrared spectrum between 100 and 600 cm−1 was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum of orthorhombic SrSnO3 was achieved. |
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Keywords: | Orthorhombic SrSnO3 Structural properties Band structure Effective masses Optical properties |
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