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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.

The gas sensing adsorption performance of the graphene-like two dimensional material, Zinc oxide monolayer (g-ZnO), was studied using first principle calculation to exploit its potential as polluted gas sensing materials. The common polluted gas molecules, CO, H 2 S, NH 3 , SO 2 , NO and NO 2 were selected to examine their affinity with g-ZnO monolayer according to binding energy, charge transfer, adsorption distance and variation of the bond length and angle. The calculation results show that CO is weakly physically adsorbed on g-ZnO, while H 2 S, NH 3 and NO exhibit relatively stronger interaction with g-ZnO with moderate adsorption energies in the range of − 0.375 to −0.618 eV. Likewise, SO 2 and NO 2 show the highest reactivity towards g-ZnO with the highest adsorption energies of −0.754 and −0.769 eV, respectively and the largest charge transfers and shortest adsorption distances. The results indicate that g-ZnO can be a suitable materials for the detection of H 2 S, NH 3 and NO gases and also a promising candidates as a catalyst for SO 2 and NO 2 .