材料科学
半导体
单层
密度泛函理论
锗
扫描隧道显微镜
拉曼光谱
硒化物
电子结构
结晶学
纳米技术
凝聚态物理
计算化学
光电子学
硅
光学
硒
物理
化学
冶金
作者
Shengli Zhang,Shangguo Liu,Shiping Huang,Bo Cai,Meiqiu Xie,Li-Hua Qu,Yousheng Zou,Ziyu Hu,Xin Yu,Haibo Zeng
标识
DOI:10.1007/s40843-015-0107-5
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 GeSe 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.
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