Related papers: Band offsets of semiconductor heterostructures: a …
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
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 recently discovered (Li$_{0.8}$Fe$_{0.2}$)OHFeSe superconductor provides a new platform for exploiting the microscopic mechanisms of high-$T_c$ superconductivity in FeSe-derived systems. Using density functional theory calculations, we…
We report the electronic structure of the iron-chalcogenide superconductor, Fe1.04(Te0.66Se0.34), obtained with high resolution angle-resolved photoemission spectroscopy and density functional calculations. In photoemission measurements,…
Heterogeneous superconductivity onset is a common phenomenon in high-$T_c$ superconductors of both the cuprate and iron-based families. It is manifested by a fairly wide transition from the metallic to zero-resistance state. Usually, in…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
Hopf-link semimetals exhibit exotic gapless band structures with fascinating topological properties, which have never been observed in nature. Here we demonstrate nodal lines with topological form of Hopf-link chains in artificial…
Developing tailored semiconductor heterostructures on demand represents a critical capability for addressing the escalating performance demands in electronic and optoelectronic devices. However, traditional fabrication methods remain…
Van der Waals heterostructures formed by stacking of various two-dimensional materials are promising in electronic applications. However, the performances of most reported electronic devices based on van der Waals heterostructures are far…
Hydrogenation is known to tune superconductivity in a wide range of materials. While its microscopic role has been clarified in phonon-mediated superconductors such as hydrogenated MgB2, LaH10, and H3S, much less is known for hydrogenated…
The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been…
Semiconductor heterostructures have played a critical role as the enabler for new science and technology. The emergence of transition metal dichalcogenides (TMDs) as atomically thin semiconductors has opened new frontiers in semiconductor…
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…
The spurious states found in numerical implementations of envelope function models for semiconductor heterostructures and nanostructures are artifacts of the use of the centered-difference formula. They are readily removed by employing a…
Hybrid superconductor-semiconductor nanostructures are a central component for research spanning condensed matter physics and quantum information processing. Continued progress relies critically on the ability to characterize, control, and…
To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…
Organic semiconductors are attractive building blocks for electronic devices due to their low cost and flexibility. Furthermore, heterostructures with type-II band alignments can efficiently separate photogenerated charges via a charge…
We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the…
The electronic structure of a new charge-density-wave/ superconductor system, 1T-CuxTiSe2, has been studied by photoemission spectroscopy. A correlated semiconductor band structure is revealed for the undoped case. With Cu doping, the…