Tuning thermal transport across monolayer MoS2/Si …
2023年2月1日 · Thermal transport in monolayer MoS 2 /Si heterostructure is comprehensively studied by molecular dynamics simulations. The thermal conductivity of monolayer MoS 2 can be modulated via surface topography of substrate. The nanogroove induced enhancement of interface thermal transport is observed.
PDOS of (a) MoS2, (b) WSe2, and (c) TDOS and PDOS of the MoS2…
Raman and X-ray diffraction analysis confirmed the polycrystalline growth of a few layers MoS2 on TiO2/Ti through their characteristic peaks. Field emission scanning electron microscopy revealed...
Partial density of states (PDOS) (DOS on specified atoms and …
To study the feasibility of armchair and zigzag MoS2 device as PH3 gas sensor, we conducted an analysis of the changes in the geometrical structures, density of states (DOS), transmission...
Spin up, spin down, TDOS, and PDOS of pure MoS2
Herein, a series of single-atomic MoS2-based cocatalysts where monoatomic Ru, Co, or Ni modify MoS2 (SA-MoS2) for enhancing the photocatalytic hydrogen production performance of g-C3N4...
Electronic structure of a single MoS2 monolayer - ScienceDirect
2012年5月1日 · We calculate the projected density of states (PDOS) in a single MoS 2 monolayer and compare it to the bulk PDOS. Parameters of the electronic structure such as the effective masses and the orbital populations of band edges are determined at several high-symmetry points of the Brillouin zone.
Performance prediction of 2D vertically stacked MoS2-WS2 ...
2022年9月15日 · In this work, the changes in total density of states (TDOS), partial density of states (PDOS), band gap (BG), and differential charge density (DCD) are investigated by first-principles calculations, revealing the response mechanism of NO 2 adsorption by V-MoS 2 -WS 2.
Visualization of defect induced in-gap states in monolayer MoS2
2022年2月28日 · Here, we present a low-temperature scanning–tunneling microscopy and spectroscopy investigation of a common point-defect in monolayer molybdenum disulfide (MoS 2). We employ a sample preparation...
rdmoore1998/DFT-Calculations-for-MoS2 - GitHub
Introduction for running DFT calculation on MoS2 through QE. Here we run structural optimization (vc-relax), self consistant field calculations, DOS/PDOS, Band Structures, and Phonon Dispersions.
求助单层MoS2的DOS计算处理，价带顶和导带底的位置和文献中 …
2024年11月29日 · 各位大佬，我在计算单层MoS2（3*3扩胞优化后）的DOS的时候，通过vaspkit111将TDOS拿到origin作图，发现我的价带顶和导带底的位置和文献中的不一样，其他形状，带隙都一致。
单层 MoS2 的电子结构,Solid State Communications - X-MOL
单层 MoS2 被证实是直接带隙半导体。 计算单个单层的投影状态密度 (PDOS) 并与块状 MoS2 进行比较。 确定了布里渊区高对称点处的带边的有效质量和轨道特征。