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

The effects of atomic short-range order on the properties of Pb(Zr_{1-x}Ti_x)O_3 alloy in its morphotropic phase boundary (MPB) are predicted by combining first-principles-based methods and annealing techniques. Clustering is found to lead…

The ability to control the size of the electronic bandgap is an integral part of solid-state technology. Atomically-thin two-dimensional crystals offer a new approach for tuning the energies of the electronic states based on the interplay…

The effect of He-ion irradiation on a short-range ordering in model Fe100-xCrx (x=5.8, 10.75, 15.15) was studied by means of conversion electrons Mossbauer spectroscopy. The alloys were irradiated to the dose of 7.5 dpa with ions of 0.25…

We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…

We report here a study of the effect of short-ranged ordering on the electronic structure and optical properties of CuZn alloys. We shall use the augmented space recursion technique developed by us in conjunction with the tight-binding…

The local electronic structure of N atoms in a diluted GaAs1-xNx (x=3%) alloy, in view of applications in optoelectronics, is determined for the first time using soft-X-ray absorption (SXA) and emission (SXE). Deviations from crystalline…

Structural, electronic and optical properties of Cd1-xSrxO (0 \leq x \leq 1) are calculated for the first time using density functional theory. Our results show that these properties are strongly dependent on x. The bond between Cd and O is…

From electronic-structure-based thermodynamic linear-response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed -- applying it on prototype refractory A2 Ta-Nb-Mo-W high-entropy alloys.…

Semiconductor coupled quantum dots provide a unique opportunity of tuning bandgaps by tailoring band offsets, making them ideal for photovoltaic and other applications. Here, we have studied stability, trends in the band gap, band offsets,…

Germanium quantum dots in strained $\text{Ge}/\text{Si}_{1-x}\text{Ge}_{x}$ heterostructures exhibit fast and coherent hole qubit control in experiments. In this work, we theoretically and numerically address the effects of random alloy…

Ultra-wide bandgap (UWBG) semiconductors are poised to transform power electronics by surpassing the capabilities of established wide bandgap materials, such as GaN and SiC, owing to their capability to operate at higher voltage, frequency,…

This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN)$_{\rm{1-x}}$(ZnO)$_{\rm{x}}$. Particular attention is paid to the role of short-range order (SRO). A physical interpretation…

Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned…

Boron (B) containing III-nitride materials, such as wurtzite (B,Ga)N alloys, have recently attracted significant interest to tailor the electronic and optical properties of optoelectronic devices operating in the visible and ultraviolet…

Using high resolution scanning transmission electron microscopy and low-loss electron energy loss spectroscopy, we correlate the local bandgap (Eg), indium concentration, and strain distribution across multiple InxGa1-xAs quantum wells…

We investigate the crystallization of amorphous arsenic-selenium alloys with 0%, 0.5%, 2%, 6%, 10%, and 19% arsenic by atomic concentration using synchrotron X-ray absorption spectroscopy. We identify crystalline order using the extended…

The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad…

The structure of (GeS$_2$)$_{0.75}$(Ga$_2$S$_3$)$_{0.25}$ and (GeS$_2$)$_{0.83}$(Ga$_2$S$_3$)$_{0.17}$ glasses was investigated by Raman scattering, high energy X-ray diffraction and extended X-ray absorption fine structure (EXAFS)…

We use strain to statically tune the semiconductor band gap of individual InAs quantum dots (QDs) embedded in a GaAs photonic wire featuring very efficient single photon collection efficiency. Thanks to the geometry of the structure, we are…

Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…