In this work we determine the electronic structures of MoS2 with the highly accurate screened hybrid functional within the density functional theory (DFT) including the spin-orbit coupling. Using the DFT electr
& Yao, W. Coupled spin and valley physics in monolayers of MoS2 and other group-VI dichal- cogenides. Phys. Rev. Lett. 108, 196802 (2012). 37. Crépel, V. & Millis, A. Bridging the small and large in twisted tran- sition metal dichalcogenide homobilayers: a tight binding model ...
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...
MoS2 monolayerspolymorphic phase transitionssolid﹕tate reactionDFT periodic methoddoi:10.1002/jcc.24188Maxim R. RyzhikovVladimir A. SlepkovSvetlana G. KozlovaSvyatoslav P. GabudaVladimir E. FedorovJohn Wiley & Sons, LtdJournal of Computational Chemistry...
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. ...
have proposed a solid, doable methodology to investigate the intercalation of H-MoS2 monolayers in situ via scanning transmission electron microscopy (STEM). They have utilized energetic electron beam irradiation to release Li from Li2CO3 precursor to implement the lithiation of 2H-MoS2. In this ...
Formation and characterization of coronene monolayers on HOPG (0001) and MoS2 (0001): a combined STM/STS and tight-binding study[J]. Surface science, 1998, 415(3): 376-384. [27]. Kusunoki K, Sakata I, Miyamura K. Interaction between Tip and HOPG Surface Studied by STS[C]//Analytical...
Abstract: In this study, Density Functional Theory (DFT) and Density Functional Tight- Binding (DFTB) calculations were used to study two different interfaces of Cu/VSe2 as well as four nanodiodes of VSe2 bulk including/excluding the Cu layer. We calculated the electronic and optical properties...
To facilitate this, we form a 12-band tight-binding model from the |J,mj⟩ states, ψv=∑J,mjαJ,mJ|J,mj⟩. This framework, detailed in full in Supplementary Note 2 (See Supplementary Information), enables the computation of individual Se p-orbital contributions to the three ...