相关论文: Defect induced rigidity enhancement in layered sem…
Radiation-induced defects can have a significant impact on the longevity and performance of semiconductor devices. We present an Atomistically Informed Device Engineering (AIDE) method that integrates first-principles defect properties and…
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…
It is demonstrated that the reason of SERS on dielectric and semiconductor substrates is the enhancement of the electric field in the regions of the tops of the surface roughness with very small radius, or a very large curvature. The…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
Routes to enhance superconducting instability are explored for doped Mott insulators. With the help of insights for criticalities of metal-insulator transitions, geometrical design of lattice structure is proposed to control the…
We report an ab initio study of the semiconducting Mg2X (with X = Si, Ge) compounds and in particular we analyze the formation energy of the different point defects with the aim to understand the intrinsic doping mechanisms. We find that…
Doping-induced superconductivity in group IV elements may enable quantum functionalities in material systems accessible with well-established semiconductor technologies. Non-equilibrium hyperdoping of group III atoms into C, Si, or Ge can…
Si-Ge interdiffusion with a high phosphorus doping level was investigated by both experiments and modeling. Ge/Si1-xGex/Ge multi-layer structures with 0.75<x_Ge<1 , a mid-10^18 to low-10^19 cm-3 P doping and a dislocation density of 10^8 to…
It is demonstrated that SC mechanism of doped Fe-based compounds is characteristic for itinerant electron systems with coexistence of both (e-e)- and (e-h)-pairing arising due to electron-phonon and Coulomb interactions, respectively. The…
Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric,…
It is generally accepted that the hydrophilic property of graphene can be affected by the underlying substrate. However, the role of intrinsic vs. substrate contributions and the related mechanisms are vividly debated. Here we show that the…
We report the pressure study of a doped organic superconductor with Hall coefficient and conductivity measurements. We find that maximally enhanced superconductivity and a non-Fermi liquid appear around a certain pressure where mobile…
The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed and consist of periodically arranged alternate layers:…
In this study, we use DFT calculations to investigate the electronic and structural properties of MoX$_2$ (X = S, Se, Te) monolayers doped with substitutional Sb atoms, with a central focus on the Sb(Mo) substitution. In MoS$_2$, we observe…
A robust nonconforming mixed finite element method is developed for a strain gradient elasticity (SGE) model. In two and three dimensional cases, a lower order $C^0$-continuous $H^2$-nonconforming finite element is constructed for the…
Atomically thin, two-dimensional (2D) indium selenide (InSe) has attracted considerable attention due to large tunability in the band gap (from 1.4 to 2.6 eV) and high carrier mobility. The intriguingly high dependence of band gap on layer…
We use density functional theory to study intrinsic defects and oxygen related defects in indium selenide. We find that ${InSe}$ is prone to oxidation, but however not reacting with oxygen as strongly as phosphorene. The dominant intrinsic…
Incremental stiffness characterizes the variation of a material's force response to a small deformation change. Typically materials have an incremental stiffness that is fixed and positive, but recent technologies, such as super-lenses, low…
The interband and intraband conductivities of doped graphene were theoretically investigated beyond the linear response. The new dependences of induced currents on frequency and amplitude of external electric field, the graphene temperature…
The doping of semiconductor materials is a fundamental part of modern technology, but the classical approaches have in many cases reached their limits both in regard to achievable charge carrier density, as well as mobility. Modulation…