monolayersmultilayersspin-orbit interactionstight-binding calculations/ electronic devicesquantum transportatomistic modelingMolybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional ...
A tight-binding model for MoS$_2$ monolayers We propose an accurate tight-binding parametrization for the band structure of MoS$_2$ monolayers near the main energy gap. We introduce a generic and stra... E Ridolfi,D Le,TS Rahman,... - 《J Phys Condens Matter》 被引量: 5发表: 2015...
B. et al. Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides. Phys. Rev. B 88, 085433 (2013). 37. Aradi, B., Hourahine, B. & Frauenheim, T. DFTB + , a Sparse Matrix-Based Implementation of the DFTB Method†. J. Phys. Chem. A ...
We also explore the role of the edges of MoS2 layers. We find that while the adsorption energies of reaction intermediates are strongly influenced by the presence of an edge, the final reaction overpotential remains nearly the same as on a pristine monolayer, meaning that the presence of edges...
Liu et al. derived the same Hamiltonian up to the third-order of perturbation, but by expanding the tight binding Hamiltonian terms [18]. This method is somehow time-consuming. Also, their model cannot show the spin-splitting of the conduction band. In the same manner, Rostami et al. ...
This paper is organized as follows: first we discuss all the required methods and techniques. Then we study two different edge configurations for MoS2monolayers and find the most stable one, following with a discussion of structural stability as a function of size, the electronic properties and th...
First-principles calculationsalpha-Graphyne monolayersalpha-Graphyne multi-layers3D carbon foamsTight-binding modelMechanical stabilityWe study α-graphyne and ... A Wang,L Li,X Wang,... - 《Diamond & Related Materials》 被引量: 14发表: 2014年 Electronic, Thermal and Mechanical Properties of Carbo...
Meanwhile, the Hubbard ‘U’ should be employed to describe the tight-binding d-orbital electrons in Cr atoms [78,79]. Gong et al. [80] and Kang et al. [81] reported that the value of “U” for Cr atoms in Cr2Ge2Te6 should be selected within a range of 0.2~1.7 eV due to ...
Solid‐state reaction as a mechanism of 1T ↔ 2H transformation in MoS2 monolayersMoS2 monolayerspolymorphic phase transitionssolid﹕tate reactionDFT periodic methoddoi:10.1002/jcc.24188Maxim R. RyzhikovVladimir A. SlepkovSvetlana G. KozlovaSvyatoslav P. Gabuda...
et al. Time-dependent extension of the long-range corrected density functional based tight-binding method. J. Chem. Theory Comput. 13, 1737–1747 (2017). CAS PubMed Google Scholar Thiel, W. Semiempirical quantum-chemical methods. Wiley Interdiscip. Rev. Comput. Mol. Sci. 4, 145–157 (...