相关论文: Band Gap Opening in Stanene Induced by Patterned B…
The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the…
We report the effect of co-doping of In and Ga at low concentrations on the structural, electronic, and thermoelectric properties of SnTe based compositions $Sn_{1.03-2x}In_{x}Ga_{x}Te$ (x = 0, 0.01, 0.02, 0.04) prepared by the solid-state…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
Developing graphene-based nanoelectronics hinges on opening a band gap in the electronic structure of graphene, which is commonly achieved by breaking the inversion symmetry of the graphene lattice via an electric field (gate bias) or…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
Quantum spin Hall (QSH) effect is quite promising for applications in spintronics and quantum computations, but presently can only be achieved at ultralow temperature. Searching for large-gap QSH insulators is the key to increase the…
Electrostatic gating offers elegant ways to simultaneously strain and dope atomically thin membranes. Here, we report on a detailed \textit{in situ} Raman scattering study on graphene, suspended over a Si/SiO$_2$ substrate. In such a…
Controlled modulation of electronic band structure in two-dimensional (2D) materials via doping is crucial for devices fabrication. For instance doped graphene has been envisaged for various applications like sensors, super-capacitors,…
Porous graphene structures, also termed graphene nanomeshes (GNMs), are garnering increasing interest due to their potential application to important technologies such as chemical sensing, ion-filtration, and nanoelectronics. Semiconducting…
The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N…
The discovery of graphene has put the spotlight on other layered materials including transition metal dichalcogenites (TMD) as building blocks for novel heterostructures assembled from stacked atomic layers. Molybdenum disulfide, MoS2, a…
Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cells. In this work, we present a first-principles study of the…
The modulation of band gap in the two-dimensional carbon materials is of impor- tance for their applications as electronic devices. By first-principles calculations, we propose a model to control the band gap size of {\gamma}-graphyne. The…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
The recent work on stanene as quantum spin Hall insulators made us investigate bilayer stanene using first principle calculations. With an aim of improving and developing new properties, via modulating the stacking order (and angle) of the…
We investigated a suspended bilayer graphene where the bottom (top) layer is doped by boron (nitrogen) substitutional atoms by using Density Functional Theory (DFT) calculations. We found that at high dopant concentration (one B-N pair…
Stanene, a two-dimensional counterpart to graphene, has the potential to exhibit novel quantum phenomena when grown on a magnetic topological insulator (MTI). This work demonstrates the formation of up to bilayer stanene on 30\% Sb-doped…