The electronic and mechanical properties of monolayer SnP₂ are calculated by density functional theory (DFT), showing that monolayer SnP₂ is a quasi-direct semiconductor with a moderate bandgap of 1.44 eV. The phonon dispersion, the molecular dynamics and the strain energy reveal that SnP₂ is dynamically, thermally and mechanically stable. Further, the bandgap of SnP₂ sheet can be effectively adjusted by applying strain. These results open the door for future applications in catalysis and optoelectronics.

Sensitivity and selectivity are important factors for Tl₂O monolayer to be the sensitive material. In this work, the sensing performance of NO₂ on pure and X-Tl₂O (X = In, Cd, Y, Pb, Ga, Si) sheets has been detailed investigated by means of DFT. The results show that the doped systems have a better sensing performance for NO₂ and it is most evident in the In-Tl₂O substrate. And In-Tl₂O has a unique response to NO₂ with appropriate adsorption energy (−1.79 eV) and charge transfer (−0.51 e) which are far more than B-C₃N (−1.15 eV, 0.44 e). Besides, although In-Tl₂O monolayer and SO₂ have formed the chemical bond, the adsorption effect of NO₂ on the substrate hardly changes when the co-adsorption of SO₂ and NO₂ occurs on it. In addition, the reflectivity and optical absorption of the gas/In-Tl₂O (gas = NO, NO₂ and SO₂) adsorption system are calculated, and the results indicate optical absorption and reflectivity of NO₂/In-Tl₂O system are all far greater than that of other systems in the visible and near infrared regions. So it is easy to be distinguished by infrared detection. These all show that the In-Tl₂O is an excellent sensing material for NO₂ detection.

Interfacial properties of Cu/SiO₂ in semiconductor devices has been a challenging study for many years because of its difficulties in experimentally quantifying the critical strength of interface. In this paper, a multi-scale modeling approach is built to characterize the interfacial properties between Cu and SiO₂. The Cu and SiO₂ are bonded by three types of chemical bonds, which cause three atomistic interfacial structures. The fracture of Cu-O and Cu-Si bonded interfaces occur at the interface, however, the fracture for Cu-OO interface occurs at copper layer near the interface, indicating two different fracture criterions coexist in Cu/SiO₂ system.