相关论文: Chemical functionalization, electronic and dielect…

We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…

The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the {\pi}-{\pi}…

Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…

Despite the now vast body of two-dimensional materials under study, bilayer graphene remains unique in two ways: it hosts a simultaneously tunable band gap and electron density; and stems from simple fabrication methods. These two…

We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…

We systematically explore chemical functionalization of monolayer black phosphorene via chemisorption of oxygen and fluorine atoms. Using the cluster expansion technique, with vary- ing concentration of the adsorbate, we determine the…

This paper presents an electromechanical analysis of the nonlinear static response and the superimposed small-amplitude wave characteristics in an infinite periodic compressible dielectric elastomer (DE) laminate subjected to electrostatic…

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…

The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…

Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…

The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…

Two-dimensional (2D) materials have recently been the focus of extensive research. By following a similar trend as graphene, other 2D materials including transition metal dichalcogenides (MX2) and metal mono-chalcogenides (MX) show great…

From first principles calculations, we investigate the stability and physical properties of single layer h-BN sheet chemically functionalized by various groups viz. H, F, OH, CH3, CHO, CN, NH2 etc. We find that full functionalization of…

We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…

Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with…

The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…

The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…

Nanoclusters like fullerenes as the unit to build intriguing two-dimensional topological structures is of great challenge. Here we propose three bridged fullerene monolayers and comprehensively investigate the novel fullerene monolayer as…

Tantalum diselenide (TaSe$_{2}$) is a metallic transition metal dichalcogenide whose equilibrium structure and vibrational behavior strongly depends on temperature and thickness, including the emergence of charge density wave (CDW) states…