摘要
Using comprehensive density functional theory calculations, we systematically investigate the structure, stability, and electronic properties of five polymorphs of GeSe monolayer, and highlight the differences in their structural and electronic properties. Our calculations show that the five free-standing polymorphs of Ge Se are stable semiconductors. β-GeSe, γ-GeSe, δ-GeSe, and ε-GeSe are indirect gap semiconductors, whereas α-GeSe is a direct gap semiconductor. We calculated Raman spectra and scanning tunneling microscopy images for the five polymorphs. Our results show that the β-GeSe monolaye r is a candidate for water splitting.
本文利用密度泛函理论,系统研究了五种单层GeSe晶型的结构、稳定性和电子结构特性,并着重分析了其结构和电子性质差异.研究结果表明,五种单层Ge Se晶型均表现出稳定的半导体特性.不同的是β-GeSe、γ-GeSe、δ-GeSe和ε-GeSe晶型结构是间接带隙半导体材料,而α-GeSe是直接带隙半导体.计算进一步提供了五种晶型结构的拉曼光谱和扫描隧道显微镜图像.带边排布分析表明β-GeSe单层材料适用于光催化分解水.
基金
supported by the National Basic Research Program of China (2014CB931700)
the National Natural Science Foundation of China (61222403 and 21403109)
the Natural Science Foundation of Jiangsu province (BK20140769)
the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
