体相二硫化铼中点缺陷的形成与稳定性  

Formation and stability of point defects in bulk ReS_(2)

作　　者：何诗颖 赵宇清 邹代峰[1,2] 许英 廖雨洁[1,2] 禹卓良 HE Shi-Ying;ZHAO Yu-Qing;ZOU Dai-Feng;XU Ying;LIAO Yu-Jie;YU Zhuo-Liang(School of Physics and Electronic Science,Hunan University of Science and Technology,Xiangtan 411201,China;Hunan Provincial Key Laboratory of Intelligent Sensors and Advanced Sensor Materials,Xiangtan 411201,China;School of Physics and Electronic Science,Hunan Institute of Science and Technology,Yueyang 414006,China)

机构地区：[1]湖南科技大学物理与电子科学学院,湘潭411201 [2]智能传感器与新型传感器材料湖南省重点实验室,湘潭411201 [3]湖南理工学院物理与电子科学学院,岳阳414006

出　　处：《原子与分子物理学报》2025年第5期143-150,共8页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(12204166,12205093);湖南省教育厅青年基金(20B219);湖南科技大学科研启动基金(E51996)。

摘　　要：二硫化铼是过渡金属二硫族化合物的成员,由于层间的范德华作用、合适的带隙、高的光吸收系数和长的载流子迁移距离在光电子研究领域引起广泛的关注.其中光电材料及器件的优良特性由电子结构决定,而半导体的缺陷能级对电子结构具有重要的调控,且体相二硫化铼的缺陷研究尚且缺乏.本文基于密度泛函理论的第一性原理计算,对体相二硫化铼的铼空位、硫空位、钨掺杂(或替代)铼、钨掺杂硫、锝掺杂铼和锝掺杂硫的缺陷形成能和稳定性进行了研究.结果表明:钨掺杂硫和锝掺杂硫形成深施主能级缺陷,铼空位形成浅施主能级缺陷.在富铼和富硫条件下,钨掺杂铼的缺陷形成能低且能有效降低体系总能,提高体系稳定性.钨掺杂硫的缺陷虽然能降低体系的总能提高二硫化铼的稳定性,但较大的缺陷形成能表明钨掺杂硫缺陷难以形成.上述研究结果有助于理解缺陷能级对半导体深浅能级和稳定性的影响,同时也为未来实验上设计基于二硫化铼的高效的光电子器件提供理论依据.ReS_(2)is a member of the transition metal dichalcogenide family,which has attracted widespread attention in the field of optoelectronics due to its van der Waals interactions between layers,suitable band gap,high optical absorption coefficient and long carrier migration distance.The excellent characteristics of photoelectric materials and devices are determined by their electronic structure,while the defect energy levels of semiconductors have an important role in regulating the electronic structure.However,research on the defects of bulk ReS_(2)is still lacking.This paper conducts a study on the formation energy and stability of rhenium vacancy,sulfur vacancy,tungsten-doped(or tungsten replacing)rhenium,tungsten-doped sulfur,technetium-doped rhenium and technetium-doped sulfur in bulk ReS_(2)based on first-principles calculations using density functional theory.The results indicate that tungsten-doped sulfur and technetium-doped sulfur form deep acceptor energy level defects,while rhenium vacancy forms shallow acceptor energy level defect.Under conditions of Re rich and S rich,the defect formation energy of tungsten-doped rhenium is low and can effectively reduce the total energy of the system,improving the stability of the system.Although tungsten-doped sulfur defects can reduce the total energy of the system and improve the stability of ReS_(2),the large defect formation energy indicates that tungsten-doped sulfur defects are difficult to form.These research results help to understand the influence of defect energy levels on the shallow and deep energy levels and stability of semiconductors,and also provide theoretical basis for designing efficient photoelectronic devices based on ReS_(2)in future experiments.

关 键 词：体相二硫化铼 形成能 缺陷能级 稳定性 

分 类 号：O474[理学—半导体物理]