相关论文: Shining light on short-range atomic ordering in se…

The optical injection of charge and spin currents are investigated in Ge$_{1-x}$Sn$_{x}$ semiconductors as a function of Sn content. These emerging silicon-compatible materials enable the modulation of these processes across the entire…

The effect of chemical short-range order (CSRO) on primary radiation damage in MoNbTaVW high-entropy alloys is investigated using hybrid Monte Carlo/molecular dynamics simulations with a machine-learned potential. We show that CSRO enhances…

Short-range order (SRO) in the cation-disordered state is a controlling factor influencing the probability of finding Li$_{4}$ tetrahedron clusters in disordered rocksalt (DRX) cathode materials. However, the prevalent Li$_4$ probability…

The structure of Ge$_{20}$Sb$_{10}$S$_{70}$, Ge$_{23}$Sb$_{12}$S$_{65}$ and Ge$_{26}$Sb$_{13}$S$_{61}$ glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), extended X-ray absorption fine structure (EXAFS)…

Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate…

To investigate the formation of Mg-based long-period stacking ordered (LPSO) structure, we systematically study the preference of the short-range order (SRO) in metastable disordered phases of Mg-RE-Zn (RE = Y, La, Er, Ho, Dy, Tb) and…

Although silicon oxynitrides are important semiconductors for many practical applications, their potential second-order nonlinear optical (NLO) applications, regardless of balanced or controllable performance, have never been systemically…

The modification of the nature and size of bandgaps for III-V semiconductors is of strong interest for optoelectronic applications. Strain can be used to systematically tune the bandgap over a wide range of values and induce…

Glassy silica is a foundational material in optics and electronics, yet accurately predicting its medium-range order (MRO) remains a major challenge for machine-learning interatomic potentials (MLIPs). While local MLIPs reproduce the…

Electronic properties of III-V semiconductor alloys are examined using first principles with the focus on the spatial localization of electronic states. We compare localization at the band edges due to various isovalent impurities in a host…

We use $\vec{k}\cdot\vec{p}$ theory to estimate the Rashba spin-orbit coupling (SOC) in large semiconductor nanowires. We specifically investigate GaAs- and InSb-based devices with different gate configurations to control symmetry and…

A systematic theoretical study of the electronic and optical properties of Ga$_{1-x}$In$_x$As self-assembled quantum-wires (QWR's) made of short-period superlattices (SPS) with strain-induced lateral ordering is presented. The theory is…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

In multicomponent lattice problems, e.g., in alloys, and at crystalline surfaces and interfaces, atomic arrangements exhibit spatial correlations that dictate the kinetic and thermodynamic phase behavior. These correlations emerge from…

The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…

The influence of atomic vacancy defects at different concentrations on electronic properties of MoS$_2$ and WS$_2$ monolayers is studied by means of Slater-Koster tight-binding model with non-orthogonal $sp^3d^5$ orbitals and including the…

Chemical short-range order (CSRO) has emerged as a critical structural feature in concentrated alloys, yet its coupling with hydrogen remains an active discussion. Here, we develop a machine-learning interatomic potential for the Co-Ni-V-H…

Of current importance for alloy design is controlling chemical ordering through processing routes to optimize an alloy's mechanical properties for a desired application. However, characterization of chemical ordering remains an ongoing…

In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…

Photoplasticity, the light-induced change in plastic deformation, plays a pivotal role in the mechanical durability and manufacturing of semiconductor materials. Yet, its governing mechanisms remain incompletely understood, owing to the…