相关论文: Highly Itinerant Atomic Vacancies in Phosphorene
We present results of a simulation study of inelastic hard-disks vibrated in a vertical container. An Event-Driven Molecular Dynamics method is developed for studying the onset of convection. Varying the relevant parameters (inelasticity,…
The mechanical behaviors of monolayer black phosphorene (MBP) are explored by molecular dynamics (MD) simulations using reactive force field. It is revealed that the temperature and strain rate have significant influence on mechanical…
With the increasing applications of Phosphorene in nano/optoelectronics and thermoelectrics, a comprehensive study on its thermal transport properties is necessary. It has been concluded from previous studies that there exist vast…
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…
Two-dimensional crystals are emerging materials for nanoelectronics. Development of the field requires candidate systems with both a high carrier mobility and, in contrast to graphene, a sufficiently large electronic bandgap. Here we…
We study the mechanical properties of two-dimensional (2D) boron, borophenes, by first-principles calculations. The recently synthesized borophene with 1/6 concentration of hollow hexagons (HH) is shown to have in-plane modulus C up to 210…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
Strain is prominent in fabricated samples of two-dimensional semiconductors and it also serves as an exploitable tool for engineering their properties. However, quantifying strain and characterizing its spatially inhomogeneous distribution…
We study the effects of strain on the properties and dynamics of Wannier excitons in monolayer (phosphorene) and few-layer black phosphorus (BP), a promising two-dimensional material for optoelectronic applications due to its high mobility,…
The temperature dependence of the mobility in suspended graphene samples is investigated. In clean samples, flexural phonons become the leading scattering mechanism at temperature $T \gtrsim 10\,\,$K, and the resistivity increases…
Molybdenum disulfide, MoS2, has recently gained considerable attention as a layered material where neighboring layers are only weakly interacting and can easily slide against each other. Therefore, mechanical exfoliation allows the…
We report a first-principles study on the elastic, vibrational, and electronic properties of recently synthesized phosphorene. By calculating Gr\"uneisen parameters, we evaluate the frequency shift of Raman/infrared active modes via…
Graphene with high carrier mobility \mu\ is required both for graphene-based electronic devices and for the investigation of the fundamental properties of graphene's Dirac fermions. It is largely accepted that the mobility-limiting factor…
Recently a novel two-dimensional (2D) C$_{60}$ based crystal called quasi-hexagonal-phase fullerene (QHPF) has been fabricated and demonstrated to be a promising candidate for 2D electronic devices [Hou et al. Nature 606, 507-510 (2022)].…
Transition metal dichalcogenides (TMDCs) have recently shown much promise as thin layer semiconductors in application to transistor technology. TMDCs provide a unique vantage point for studying the properties of phosphorene, a highly…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
Using the tight-binding model, we investigate the influence of vacancy disorder on electrical transport in graphene Hall bars in the presence of quantizing magnetic fields. Disorder, induced by a random distribution of monovacancies, breaks…
We report a molecular dynamics study on the tensile mechanics of graphene as gradually rotating the tensile direction from armchair to zigzag direction, covering the complete range of chiral directions which has never been explored so far.…
The changes that vacancies produce in the properties of hcp solid 4He are studied by means of quantum Monte Carlo methods. Our results show that the introduction of vacancies produces significant changes in the behavior of solid 4He, even…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…