First-Principles Calculations of Photoelectric Properties of the Theoretically Designed ZnTiS3 Compound

Abstract

Abstract: According to the experimental synthesis of ZnTiO₃ ferroelectric compound with LiNbO₃ (LN) structure, the characteristics of the LN-ZnTiS₃ compound were designed and studied based on the first-principles method. The calculated results show that the LN-ZnTiS₃ compound meets the conditions of mechanical stability. According to the analysis of the chemical potential equilibrium phase diagram, LN-ZnTiS₃ will not form a stable structure under normal pressure, but can form a stable structure under external pressure. The calculated density of states and energy band indicate that the valence band maximum (VBM) of LN-ZnTiS₃ is mainly composed of S-p orbitals, while the conduction band minimum (CBM) is composed of Ti-d orbitals. The substitution of sulfur atoms can promote the electron state above Fermi energy level of the system to drop significantly to the lower energy level, thus reducing the band gap of LN-ZnTiS₃. The calculated band gap of LN-ZnTiS₃ is 1.04 eV, which can promote the absorption of visible light. It shows that LN-ZnTiS₃ is a potential high-efficiency photovoltaic material.

Key words: first-principle, LN-ZnTiS₃, stability, electronic structure, optical property, phonon spectrum, photoelectric property

CLC Number:

O641

NING Turong, ZHOU Jiaxin, LING Shiwu, SU Kunren, CHEN Xingyuan, XU Xiangfu, WANG Guo, LIN Erqing, HAN Taikun, QI Lingmin, LAI Guoxia. First-Principles Calculations of Photoelectric Properties of the Theoretically Designed ZnTiS₃ Compound[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(2): 282-288.

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First-Principles Calculations of Photoelectric Properties of the Theoretically Designed ZnTiS₃ Compound

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