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, CO2, NH3, NO, NO2, and O2 was studied by first-principles calculations. First, the stability of the ZrSSe monolayer is confirmed through calculations of cohesive energy and AIMD simulations. Furthermore, the calculations indicate that the Se layer exhibits higher selectivity and sensitivity toward gas molecules compared to the S layer. Specifically, among the gases adsorbed on the Se layer, NO has the shortest adsorption distance (1.804 Å), the lowest adsorption energy (-0.424 eV), and the greatest electron transfer (0.098 e). Additionally, density of states analysis reveals that adsorption of NO, NO2, and O2 on the Janus ZrSSe monolayer can induce a transition from a nonmagnetic to a magnetic state. The adsorption of NO not only alters the magnetic state but also induces a transition from a semiconductor to metal, which is highly advantageous for gas sensing applications. There results suggest that the Janus ZrSSe monolayer has the potential to serve as a highly sensitive detector for NO gas.

Strain-Plasmonic Coupled Broadband Photodetector Based on Monolayer MoS2.

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 MoS2 on top of prefabricated Au nanoparticle arrays. Within this structure, the large biaxial tensile strain can greatly reduce the MoS2 bandgap for broadband photodetection, and at the same time, the nanoparticles can significantly enhance the light intensity around MoS2 with much improved light absorption. Together, the strain-plasmonic coupled photodetector can broaden the detection range by 60 nm and increase the signal-to-noise ratio by 650%, representing the ultimate optimization of detection range and detection intensity at the same time. The strain-plasmonic coupling effect is further systematically characterized and confirmed by using Raman and photoluminescence spectrophotometry. Furthermore, the existence of built-in potential and photo-switching behavior is demonstrated between the strained and unstrained region, constructing a self-powered homojunction photodetector. This approach provides a simple strategy to couple strain effect and plasmonic effect, which can provide a new strategy for designing high-performance and broadband 2D optoelectronic devices.

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°, 13.1°, 9.43°, 7.34°, 5.1°, and 3.48°). Although AA- and AB-stacked graphene/hBN are gapped at the Dirac point by about 50 meV, the energy gap of the moiré graphene/hBN, which is much more asymmetric, is only about several meV. Although the Dirac cone of graphene residing in the wide gap of hBN is not much affected, the calculated Fermi velocity is found to decrease with the increase in the moiré super lattice constant due to charge transfer. The periodic potential imposed by hBN modulated charge distributions in graphene, leading to the shift of graphene bands. In agreement with experiments, there are dips in the calculated density of states, which get closer and closer to the Fermi energy as the moiré lattice grows larger.

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. Using a tight binding model with Aderson disorder term and the Landauer-Büttiker formalism, we calculated the conductance of realistic stanene ribbons of tens of nanometers long with random disorders. The calculated phase diagram presents TI in the gap, metal in high energy and ordinary insulator in large disorder region. Increasing the width of the ribbon can significantly enhance the robustness of TI phase against disorders. Due to different underlying symmetries, the metallic phase can be further categorized into unitary and orthogonal classes according to the calculated universal conductance fluctuations. The local density of states is calculated, showing characteristic patterns, which can facilitate the experimental identification of the phases. It is found that different phases have distinguishing statistical distribution of conductance. Whereas at the phase boundary the distribution exhibits intermediate features to show where the phase transition occurs. To reveal the phase evolution process, we further studied the effects of the disorders on respective transmission channels. It is found that when phase transition takes place, the major transmission channels of the old phase are fading and the new channels of the new phase are emerging.

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 MoS2, we proposed that forming heterostructure with Tl2S, an anti-MoS2 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 Tl2S. It is found that the Ge-Tl direct interaction is strong to a proper extent so that the valleys of germanene still persist and simultaneously the valley gap is drastically increased from 23 to 370 meV. The valley spin splitting, being zero in pristine germanene, become 45 meV, which is opposite at inequivalent valleys owing to the time reversal symmetry. The inversion symmetry of germanene is broken by Tl2S, resulting in large Berry curvature near the valleys and hence laying the ground for Berry phase physics in germanene, e.g., valley spin Hall effect and valley-spin locking, as revealed in our study. The calculations found a perfect valley-selective circular dichroism, by which the valley and spin degrees of freedom can be manipulated selectively and correlatively.

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

Siligraphenes (g-SiC n and g-Si n 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 n is planar whereas g-Si n C is nonplanar. Based on first-principles calculations, we have explored the planarity and nonplanarity for g-SiC n and g-Si n C (n = 3, 5, and 7). It is found that the silicene-like g-Si5C and g-Si7C, though buckled, are actually energetically quite close to their planar counterpart. We found a new high buckled g-Si7C, which is much more stable and looks disordered. g-SiC7, though accepted to be planar, is identified to be nonplanar in fact. We focused on the widely studied g-SiC7 to illustrate the difference induced by planarity and nonplanarity. The total energy calculation and phonon spectrum show that the nonplanar g-SiC7 is very energetically favorable and dynamically stable. The buckling leads to a considerable change in band structure, but the Dirac cones and the energy gap are still preserved. It is further found that g-SiC7 has valley-contrasting Berry curvatures, suggesting potential application of siligraphene in valleytronics. The planar and nonplanar g-SiC7 have quite similar lattice thermal properties, which are close to those of graphene. Our calculations indicate the importance of examination of the planarity and nonplanarity in the study of siligraphene.