[PDF] Top 20 A First Principle Study of Structural and Electronic Properties of Bulk MoS2 and Its Monolayer

... to study the electronic properties of undoped and doped graphene 34-35 ...respectively. First, we obtained lattice constants a and c by the process of total energy ...of bulk MoS 2 ... See full document

... We first optimize the equilibrium lattice constant for h-BN. The total energy as a function of lattice spacing is obtained by specifying nine lattice constants varying from 3.3 Å to 4.1 Å, with full relaxations of ... See full document

... Calculations were carried out the Vienna Ab initio Simulation Package [16]. First, rock-salt CdO were subjected to full-geometry optimization to obtain stable CdO structure. Second, the basic energy and ... See full document

... (GGA) and Trans-Blaha modified Becke-Johnson potential (TB-mBJ) are used to model the exchange-correlation effects. The computed lattice parameter, internal coordinate and bulk modulus are in good agreement with ... See full document

... experimental study. The match between the DFT-D2 method and the experimental study can be explained by the existence of the vdW interaction in MoS 2 ... See full document

... to study the magnetic properties of the ...pure monolayer MoS2 and F2 adsorbed monolayer MoS2 systems, we have used 3×3 supercell of monolayer MoS2 with a denser ... See full document

... for Electronic Simulations with Thousands of Atoms) code ...The structural parameters including Lattice constants within the range of experimental values, mesh cut-off are optimized to the equilibrium total ... See full document

... explore its electronic properties, we also made specific calcu- lations and data analysis on the optical properties of ...The study of electronic structures helps to make ... See full document

... optical properties of the semiconductor which determine which fraction of the solar spectrum is utilized and its electrical proper- ties which determine the maximum efficiency of conversion into electricity ... See full document

... to study the structural and electronic properties of zinc blende ZnS, ZnO and their ...constants, bulk modulus, band gap and effective mass of the ... See full document

... functional in DFT framework and observed a transition from indirect to direct band gap. However if this band gap can be tuned such that a semiconductor with a lower band gap or a semiconductor to metal transition can be ... See full document

... periodic table of elements, that is, they have similar elec- tronic configurations. However, Ge and Si have larger ionic radius, which promotes sp 3 hybridization, while sp 2 hybridization is energetically more favorable ... See full document

... etc [9-12]. Finding a well-established substitutional donor for n-type diamond films is a worldwide issue, owing to the extremely small lattice space between C-C atoms within the diamond structure. Previous studies on ... See full document

... monolayers in the Z-direction to avoid inter-layer interactions. (12 × 12 × 1) k-point meshes are adopted for the structural optimization, density of states, respectively. In each system, all the atomic positions ... See full document

... range from 5K to 300K. The room temperature (300K) ρ is greater by one to two orders of magnitude than the bulk ρ value of the two components (Ni ~ 0.072 µ Ω m and Fe ~ 0.09 µ Ω m). The larger ρ measured in this ... See full document

... Preliminary study using AM1 and ab initio (HF) 6-31G* with medium basis set was carried out on di- , tri- and tetramer CMFs in order to investigate the stability of configuration of the polymer ...gaps, ... See full document

... ularly at fewer k-point meshes like 5 5 1. To correct this anomaly, a very ne k-point mesh without increasing the computational cost was proposed. Accordingly, a ner MP mesh of size 40 40 1 in the unit cell and the ... See full document

... are investigated both experimentally [5-7] and theoretically [8, 9]. Moreover, recently mono layer molybdenum disulfide has been used as tunneling barrier on vertical TFET and as conductive channel in low-power field ... See full document

... boundary conditions and are modeled in a supercell with a vacuum space of at least 20 Å in the z -axis in order to avoid interactions between adjacent sheets. The Brillouin zone (BZ) is represented by a set of 6 × 6 × 1 ... See full document

... The structural characterization was done by X- ray diffractometer (Rigacu-Miniflex, Japan) with CuK radiation (1.5418Å) and Analytical Scanning Electron Microscope (SEM) JEOL JSM 6360 (LA), with EDAX attachment. ... See full document