Impacts of point defects on shallow doping in cubic boron arsenide: A first principles study
Cubic boron arsenide (BAs) stands out as a promising material for advanced electronics, thanks to its exceptional thermal conductivity and ambipolar mobility. However, effective control of p- and n-type doping in BAs poses a significant challenge, mostly as a result of the influence of defects. In the present study, we employed density functional theory (DFT) to explore the impacts of the common point defects and impurities on p-type doping of BeB and SiAs, and on n-type doping of SiB and SeAs. We found that the most favorable point defects formed by C, O, and Si are CAs, OBOAs, SiAs, CAsSiB, and OBSiAs, which have formation energies of less than 1.5 eV. While the O impurity detrimentally affects both p- and n-type dopings, C and Si impurities are harmful for n-type dopings, making n-type doping a potential challenge. Interestingly, the antisite defect pair AsBBAs benefits both p- and n-type doping. Finally, the doping limitation analysis presented in this study can potentially pave the way for strategic development in the area of BAs-based electronics.
- Research Organization:
- Idaho National Laboratory (INL), Idaho Falls, ID (United States)
- Sponsoring Organization:
- USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Nuclear Energy (NE)
- Grant/Contract Number:
- AC07-05ID14517
- OSTI ID:
- 2500816
- Report Number(s):
- INL/JOU--24-76965-Rev000
- Journal Information:
- Computational Materials Science, Journal Name: Computational Materials Science Vol. 247; ISSN 0927-0256
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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