1. Defect chemistry for extrinsic doping in ductile semiconductor α-Ag2S
- Author
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Hexige Wuliji, Kunpeng Zhao, Huirong Jing, Runxin Ouyang, Yu Yang, Tian-Ran Wei, Hong Zhu, and Xun Shi
- Subjects
Defect chemistry ,Extrinsic doping ,Thermoelectric ,Silver sulfide ,First-principles ,Materials of engineering and construction. Mechanics of materials ,TA401-492 - Abstract
As a new type of inorganic ductile semiconductor, silver sulfide (α-Ag2S) has garnered a plethora of interests in recent years due to its promising applications in flexible electronics. However, the lack of detailed defect calculations and chemical intuition has largely hindered the optimization of material's performance. In this study, we systematically investigate the defect chemistry of extrinsic doping in α-Ag2S using first-principles calculations. We computationally examine a broad suite of 17 dopants and find that all aliovalent elements have extremely low doping limits (
- Published
- 2024
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