turkish comp theo chem (tc&tc) Turkish Computational and Theoretical Chemistry 2587-1722 2602-3237 Koray SAYIN 10.33435/tcandtc.674902 Chemical Engineering Kimya Mühendisliği Electronics structure and optical properties of Mg(BiO2)4 and Mg (Bi0.91Ge0.083O2)4: A first principle approach https://orcid.org/0000-0002-5024-5781 Islam Md. Tawhidul European University of Bangladesh, Dhaka-1216, Bangladesh https://orcid.org/0000-0001-5136-6166 Kumer Ajoy Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh https://orcid.org/0000-0003-4149-971X Howlader Debashis European University of Bangladesh, Dhaka-1216, Bangladesh Chakma Kamal Bikash European University of Bangladesh, Dhaka-1216, Bangladesh https://orcid.org/0000-0003-1711-7216 Chakma Unesco European University of Bangladesh, Dhaka-1216, Bangladesh 06 15 2020 4 1 24 31 01 14 2020 04 27 2020 Copyright © 2017, Turkish Computational and Theoretical Chemistry 2017 Turkish Computational and Theoretical Chemistry

The new compounds, Mg(BiO2)4 was synthesized and structurally characterized semiconductor. Due to theoretical investigation for both of Mg(BiO2)4 and Mg(Bi0.91Ge0.083O2)4, computational tools were used. To calculated the electronic band structures, the total density of state, the partial density of state, and optical properties were used Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhoff (PBE0) using first principle method for Mg(BiO2)4. The band gap was recorded 0.545 eV which is supported for good semiconductor. The density of states was simulated for evaluating the nature of 3s, 3p for Mg, 6s 6p, 4d, and 2s, 2p for O atoms. Furthermore, the optical properties including absorption, reflection, refractive index, conductivity, dielectric function, and loss function were simulated which can account for the superior absorption of the visible light. The key point of this research to determine the activity of Ge doped by 11.0%, whereas the band gap, density of state, and optical properties were affected. Analysis of the band gap and optical properties of both of Mg (BiO2)4 and Mg(Bi0.91Ge0.083O2)4, the Ge doped shows the high conductivity than undoped.

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