期刊
2D MATERIALS
卷 4, 期 1, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/2053-1583/4/1/015030
关键词
SiP; two-dimensional semiconductors; blue LED; density functional theory
资金
- National Basic Research Program of China [2014CB931700]
- National Natural Science Foundation of China [61222403, 21403109]
- Natural Science Foundation of Jiangsu province [BK20140769]
- Fundamental Research Funds for the Central Universities [30916015106]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
Inspired by successful synthesis of layered SiP single crystals in experiments, we explore their structures, electronic properties, and stability using first-principles calculations. The interlayer interaction in layered SiP crystal is weak, thus mechanical exfoliation is viable. We find that SiP undergoes a transition from an indirect band gap to a direct band gap of 2.59 eV when thinned from bulk to a monolayer. Our calculations also show that SiP monolayers are both dynamically and thermodynamically stable even at elevated temperatures. Monolayer SiP, with simultaneously high stability and a large direct band gap, is a promising candidate for two-dimensional blue light emitting diodes.
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