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 thei...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.展开更多
基金supported by the National Basic Research Program of China (2014CB931700)the National Natural Science Foundation of China (61222403 and 21403109)+1 种基金the Natural Science Foundation of Jiangsu province (BK20140769)the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
文摘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.
