理论设计ZnTiS3化合物光电性能的第一性原理计算

摘要/Abstract

摘要： 根据实验上合成LiNbO₃(LN)构型的ZnTiO₃铁电化合物,基于第一性原理的方法设计研究了化合物LN-ZnTiS₃(LN构型)的特性。计算结果表明LN-ZnTiS₃化合物满足力学稳定条件。根据化学势平衡相图分析,LN-ZnTiS₃在常压下不会形成稳定结构,但施加外部压力可以形成稳定结构。电子态密度和带隙的计算结果表明,LN-ZnTiS₃的价带顶(VBM)主要由S-p轨道组成,导带底(CBM)则由Ti-d轨道组成,硫原子的替代可以促进体系费米能级以上的电子状态大幅度下降到较低的能级,从而减小LN-ZnTiS₃的带隙。LN-ZnTiS₃的带隙计算值为1.04 eV,可以促进可见光的吸收,可以看出LN-ZnTiS₃是一种潜在的高效率光伏材料。

关键词: 第一性原理, LN-ZnTiS₃, 稳定性, 电子结构, 光学性质, 声子谱, 光电性能

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

中图分类号:

O641

宁土荣, 周嘉欣, 凌诗武, 苏锟仁, 陈星源, 徐祥福, 王国, 林尔庆, 韩太坤, 祁玲敏, 赖国霞. 理论设计ZnTiS₃化合物光电性能的第一性原理计算[J]. 人工晶体学报, 2022, 51(2): 282-288.

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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理论设计ZnTiS₃化合物光电性能的第一性原理计算

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

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