Two-dimensional penta-Sn3H2 monolayer for nanoelectronics and photocatalytic water splitting: a first-principles study. Issue 21 (27th March 2018)

• Record Type: Journal Article
• Authors: Zhang, Peng; Yang, Xibin; Wu, Wei; Tian, Lifen; Xiong, Daxi; Cui, Heping; Chen, Xianping; Zheng, Kai; Ye, Huaiyu
• Is Part Of: RSC advances. Volume 8:Issue 21(2018)
• Page Start: 11799
• Page End: 11806
• Publication Date: 2018-03-27
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c8ra00320c
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Exploring two-dimensional materials with novel properties is becoming particularly important due to their potential applications in future electronics and optoelectronics. Abstract : Exploring two-dimensional materials with novel properties is becoming particularly important due to their potential applications in future electronics and optoelectronics. In the current work, the electronic and optical properties of penta-Sn3 H2 are investigated by density-functional theory. By assessing the phonon spectrum, we find that penta-Sn3 H2 monolayer is energetically more favorable compared with pristine penta-stanene due to hydrogenation transforming the sp 2 –sp 3 hybrid orbitals into sp 3 hybridization. Our calculations revealed that penta-Sn3 H2 is a semiconductor with indirect band gaps of 1.48 eV according to the GGA functional (2.44 eV according to the HSE06 functional). Moreover, the electronic structures of penta-Sn3 H2 can be effectively modulated by biaxial tensile strain. Meanwhile, our calculations reveal that the indirect to direct band gap transition can be achieved in this monolayer sheet by >4% biaxial strain. On the other hand, the well-located band edge and visible light absorption make penta-Sn3 H2 a potentially promising optoelectronic material for photocatalytic water splitting.