相关论文: Functionalization of Single Layer MoS$_2$ Honeycom…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS$_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair…
We carried out first-principles calculations within Density Functional Theory to investigate the structural, electronic and magnetic properties of boron-nitride (BN) honeycomb structure functionalized by adatom adsorption, as well as by the…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…
Gas sensing mechanism of H2S, NH3, NO2 and NO toxic gases on transition metal dichalcogenides based Janus MoSSe monolayers are investigated using the density functional theory. The pristine and defect included MoSSe layers are considered as…
In this work, we investigated the electronic structure and the quantum capacitance of the functionalized MoS$_2$ monolayer. The functionalizations have been done by using different ad-atom adsorption on Mo$S_2$ monolayer. Density functional…
We explore the adsorption of MoS2 on a range of metal substrates by means of first-principles density functional theory calculations. Including van der Waals forces in the density functional is essential to capture the interaction between…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing…
Over the past few years, there has been a growing interest in layered transition metal dichalcogenides (TMD) such as molybdenum disulfide (MoS2). Most studies so far have focused on the electronic and optoelectronic properties of…
The low-energy band structure of few-layer MoS$_2$ is relevant for a large variety of experiments ranging from optics to electronic transport. Its characterization remains challenging due to complex multi band behavior. We investigate the…
2D MoS2 attracts increasing attention for its application in flexible electronics and photonic devices. For 2D material optoelectronic devices, light absorption of the molecularly thin 2D absorber would be one of the key limiting factors in…
Molybdenum disulfide (MoS$_2$) is a promising candidate for 2D nanoelectronic devices, that shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS$_2$ upon both compressive and tensile strains…
The strain-induced magnetism is observed in single-layer MoS2 with atomic single vacancies from density functional calculations. Calculated magnetic moment is no less than 2muB per vacancy defect. The straininduced band gap closure is…
Structure-property relationships have always been guiding principles in discovering new materials. Here we explore the relationships to discover novel two-dimensional (2D) materials with the goal of identifying 2D magnetic semiconductors…
Recently emerging large-area single-layer MoS2 grown by chemical vapor deposition has triggered great interest due to its exciting potential for applications in advanced electronic and optoelectronic devices. Unlike gapless graphene, MoS2…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Two-dimensional semiconductors such as MoS2 are an emerging material family with wide-ranging potential applications in electronics, optoelectronics and energy harvesting. Large-area growth methods are needed to open the way to the…