Related papers: 2D MoSe2 as a Promising Chemo-resistive Sensor for…
Much effort has been made to modify the properties of transition metal dichalcogenide layers via their environment as a route to new functionalization. However, it remains a challenge to induce large electronic changes without chemically…
In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…
The adsorption behavior of toxic gas molecules (NO, CO, NO2, and NH3) on graphene-like BC3 are investigated using first-principle density functional theory (DFT). The most stable adsorption configurations, adsorption energies,binding…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
To calculate the conductivity of a material having full knowledge of its composition is a reasonably simple task. To do the same in reverse, i.e., to find information about the composition of a device from its conductivity response alone,…
With help of ab initio density functional theory calculation, DFT+U, and hybrid functional HSE06, we revisit the layer dependent electronic structure and magnetic properties of pristine and 3d transition metal Cr doped MoS$_2$ monolayer and…
The chemical potential u of an electron system is a fundamental property of a solid. A precise measurement of u plays a crucial role in understanding the electron interaction and quantum states of matter. However, thermodynamics…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Various types of defects in MoS2 monolayers and their influence on the electronic structure and transport properties have been studied using the Density-Functional based Tight-Binding method in conjunction with the Green's Function…
In this study, the interaction between the gas molecules, including H2O, N2, CO, NO, NO2 and N2O, with the WSe2 monolayer containing a Se vacancy (denoted as VSe) is theoretically studied. It is found that H2O and N2 molecules are highly…
Two-dimensional (2D) 1T-VSe$_2$ has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states and the interplay between the two. We employed a combined…
In order to study the novel gas detection or sensing applications of gallium nitride monolayer (GaN-ML), we mainly focused on the structural, energetic, electronic and magnetic properties of toxic gas molecules (CO, NO) adsorbed on…
Two-dimensional (2D) monolayer pristine MoS$_2$ transition metal dichalcogenide (TMD) is the most studied material because of its promising aspects as nonprecious electrocatalyst for hydrogen evolution reaction (HER). Previous studies have…
Two-dimensional transition metal dichalcogenides (TMDs) represent an ideal testbench for the search of materials by design, because their optoelectronic properties can be manipulated through surface engineering and molecular…
Nanomechanical resonators have emerged as sensors with exceptional sensitivities. These sensing capabilities open new possibilities in the studies of the thermodynamic properties in condensed matter. Here, we use mechanical sensing as a…
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…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) based photodetectors have shown great potential for the next generation optoelectronics. However, most of the reported MoS2 photodetectors function under the photogating effect…
The electronic properties of TiO$_2$ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO$_2$ nanostructure are studied in terms of adsorption energy, average energy gap variation and…
Recent experiments demonstrate the synthesis of 2D black arsenic exhibits excellent electronic and transport properties for nanoscale device applications. Herein, we study by first principle calculations density functional theory together…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…