1. 体相二硫化铼中点缺陷的形成与稳定性.
- Author
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何诗颖, 赵宇清, 邹代峰, 许英, 廖雨洁, and 禹卓良
- Abstract
ReS2 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 ReS2 is still lacking. This paper conducts a study on the formation energy and stability of rhenium vacancy, sulfur va- cancy, tungsten-doped (or tungsten replacing) rhenium, tungsten-doped sulfur, technetium - doped rhenium and technetium-doped sulfur in bulk ReS2 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 ReS2, 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 ReS2 in future experiments. [ABSTRACT FROM AUTHOR]
- Published
- 2025
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