Two-dimensional penta-Sn3H2 monolayer for nanoelectronics and photocatalytic water splitting: a first-principles study

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-Sn₃H₂ are investigated by density-functional theory. By assessing the phonon spectrum, we find that penta-Sn₃H₂ monolayer is energetically more favorable compared with pristine penta-stanene due to hydrogenation transforming the sp²–sp³ hybrid orbitals into sp³ hybridization. Our calculations revealed that penta-Sn₃H₂ 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-Sn₃H₂ 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-Sn₃H₂ a potentially promising optoelectronic material for photocatalytic water splitting.