| 理论设计ZnTiS3化合物光电性能的第一性原理计算 |
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| 引用本文： | 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 |
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| 作者姓名： | 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 |
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| 作者单位： | 广东石油化工学院理学院,应用物理系,茂名 525000 |
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| 基金项目： | 广东省自然科学基金(22019A1515011914)；;茂名市科技计划项目(2018005,2018007,2021021)； |
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| 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。
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| 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 |
| 收稿时间： | 2021-09-26 |
First-Principles Calculations of Photoelectric Properties of the Theoretically Designed ZnTiS3 Compound |
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| 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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| Authors: | NING Turong ZHOU Jiaxin LING Shiwu SU Kunren CHEN Xingyuan XU Xiangfu WANG Guo LIN Erqing HAN Taikun QI Lingmin LAI Guoxia |
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| Affiliation: | Department of Applied Physics, College of Science, Guangdong University of Petrochemical Technology, Maoming 525000, China |
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| 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. |
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| Keywords: | first-principle LN-ZnTiS3 stability electronic structure optical property phonon spectrum photoelectric property |
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