相关论文: NANOTCAD2D: Two-dimensional code for the simulatio…

We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…

The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…

A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the…

Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…

Low-loss optical communication requires light sources at 1.5um wavelengths. Experiments showed without much theoretical guidance that InAs/GaAs quantum dots (QDs) may be tuned to such wavelengths by adjusting the In fraction in an…

The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…

Because of their loosely bound electrons, electrides offer physical properties useful in chemical synthesis and electronics. For these applications and others, nano-sized electrides offer advantages, but to-date no electride has been…

Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…

In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…

Patterned two-dimensional (2D) magnetic nanostructures constitute geometry-engineered spin systems in which exchange, anisotropy, dipolar coupling, and finite-size effects operate on comparable energy scales. Spatial modulation of…

We introduce theoretical methods for describing the optical response of two-dimensional (2D) materials patterned at the nanoscale into both arrays of ribbons along a planar surface and spherical particles. Fourier-Floquet decompositions of…

We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…

As the conventional silicon metal-oxide-semiconductor field-effect transistor (MOSFET) approaches its scaling limits; many novel device structures are being extensively explored. Among them, the silicon nanowire transistor (SNWT) has…

The silicon nanowire transistor (SNWT) is a promising device structure for future integrated circuits, and simulations will be important for understanding its device physics and assessing its ultimate performance limits. In this work, we…

In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…

We demonstrate that the conventional application of linear models to the analysis of optoelectromechanical properties of nanostructures in bandstructure engineering could be inadequate. The focus of the present paper is on a model based on…

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…

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…

In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…

We introduce BinPo, an open-source Python code to compute electronic properties of two-dimensional electron systems. Its usage is focused on the ABO$_3$ perovskite structure based systems, such as SrTiO$_3$ and KTaO$_3$, because of their…