Prediction of the electronic structure of single-walled GeS nanotubes

• Published in: RSC advances Vol. 12; no. 45; pp. 29291 - 29299
• Main Authors: Yu, Deyang, Ku, Ruiqi, Hu, Yangyang, Wei, Yadong, Zhu, Cuancuan, Liu, Zhongli, Zhang, Guiling, Li, Weiqi, Yang, Jianqun, Li, Xingji
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 11-10-2022; The Royal Society of Chemistry
• Subjects: Carbon nanotubes; Chemistry; Compressive properties; Density functional theory; Diameters; Elastic properties; Electronic properties; Electronic structure; Energy gap; First principles; Germanium sulfide; Mathematical analysis; Modulus of elasticity; Phase transitions; Semiconductor materials; Two dimensional materials
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d2ra04969d

The structure and electronic properties of puckered GeS nanotubes have been investigated using first-principles density functional theory calculation. Our results show that both the armchair and zigzag GeS nanotubes are semiconductor materials with an adjustable band gap. The band gap increases gradually with increasing the tube diameter, and slowly converges to the monolayer limit. On the application of strain, the GeS nanotubes provide interesting strain-induced band gap variation. When the compressive strain reached 20%, zigzag GeS nanotubes are completely transformed into armchair GeS nanotubes. In addition, the elastic properties of the relatively stable armchair GeS nanotubes have been studied, the Young's modulus of the armchair (11, 11), (13, 13) and (15, 15) nanotubes were calculated to be 227.488 GPa, 211.888 GPa and 213.920 GPa, respectively. Our work confirms that compared with carbon nanotubes, two-dimensional materials with a puckered structure are easier to realize phase transition by stress.
The structure and electronic properties of single-walled GeS nanotubes have been studied by the atomic first principles method.