DFT Study on the Janus ZrSSe Monolayer for Its Potential Application in NO Gas Sensing.

The growth of industry has resulted in increased global air pollution, necessitating the urgent development of highly sensitive gas detectors. In this work, the adsorption of the Janus ZrSSe monolayer for CO, CO, NH, NO, NO, and O was studied by first-principles calculations. First, the stability of the ZrSSe monolayer is confirmed through calculations of cohesive energy and AIMD simulations.

Phase transitions, conductance fluctuations and distributions in disordered topological insulator stanene.

It is essential to understand to what extent the protected edge states of topological insulators (TIs) can survive against the degradation of the ubiquitous disorders in realistic devices. From a different perspective, disorders can also help to enrich the applications by modulation of the phases in TIs. In this work, the phases and phase transitions in stanene, a two-dimensional TI, have been investigated via the statistical approach based on the random matrix theory.

Influence of Hexagonal Boron Nitride on Electronic Structure of Graphene.

By performing first-principles calculations, we studied hexagonal-boron-nitride (hBN)-supported graphene, in which moiré structures are formed due to lattice mismatch or interlayer rotation. A series of graphene/hBN systems has been studied to reveal the evolution of properties with respect to different twisting angles (21.78°, 13.

Strain-Plasmonic Coupled Broadband Photodetector Based on Monolayer MoS.

2D Semiconductors are promising in the development of next-generation photodetectors. However, the performances of 2D photodetectors are largely limited by their poor light absorption (due to ultrathin thickness) and small detection range (due to large bandgap). To overcome the limitations, a strain-plasmonic coupled 2D photodetector is designed by mechanically integrating monolayer MoS on top of prefabricated Au nanoparticle arrays.

Enhanced valleytronic properties in germanene by direct proximity to heavy metal layer.

Germanene, though with Dirac valleys, is not deemed as a good valleytronic material due to its minute band gap, negligible spin-orbit coupling and spatial inversion symmetry. In comparison of interfacing germanene with MoS, we proposed that forming heterostructure with TlS, an anti-MoS material with two outer heavy metal layers, could be more effective in raising spin-orbit coupling and band gap in germanene due to the direct Ge-metal contact. By carrying out first-principles calculations, we studied the valleytronic properties of germanene enhanced by monolayer TlS.

Exploring planar and nonplanar siligraphene: a first-principles study.

Siligraphenes (g-SiC and g-Si C) are a novel family of two dimensional materials derived from the hybrid of graphene and silicene, which are expected to have excellent properties and versatile applications. It is generally assumed that g-SiC is planar whereas g-Si C is nonplanar. Based on first-principles calculations, we have explored the planarity and nonplanarity for g-SiC and g-Si C ( = 3, 5, and 7).