Electronic Structure and Optical Properties of M2SnO4 (M = Mg, Zn) and Ti4+ Substitution Effect
<p align="justify"> The electronic structure and optical properties of Mg2SnO4, Zn2SnO4 and with substitution of Ti4+ has been calculated using full potential linear augmented plane wave (FP-LAPW) method in the density functional theory (DFT). Perdew, Burke and Ernzerhof (PBE) and Tr...
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| Format: | Final Project |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/31538 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | <p align="justify"> The electronic structure and optical properties of Mg2SnO4, Zn2SnO4 and with substitution of Ti4+ has been calculated using full potential linear augmented plane wave (FP-LAPW) method in the density functional theory (DFT). Perdew, Burke and Ernzerhof (PBE) and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange-correlation potential were employed in computer code Wien2k. By analyzing the density of states (DOS) within band structure, we have information about transition between 2p O states the upper valence band to 5s Sn states the lower conduction band give energy 4,26 eV for Mg2SnO4 and 2,72 eV for Zn2SnO4. The density in the valence band showed defect states, which are dominated by 2p O states. Density 2p O states increased in Mg2+ environment. The structure parameter and band gap energy of non-doped material are in good agreement with the experimental results. In the substituted compound, where Ti4+ replace one Sn4+. DOS showed new 3d Ti bands, which is correspondent with octahedral crystal field theory. The 3d Ti bands are decreasing with increasing of Sn4+ environment around Ti4+. Calculated dielectric constant of real and imaginary part are calculate absorption coefficient. Zn2SnO4 has higher light absorption than Mg2SnO4 in visible light region, so will higher for doped Ti4+. <p align="justify"> |
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