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Pressure-induced magnetic phase transition is attracting interest due to its ability to detect superconducting behaviour at high pressures in diamond anvil cells. However, detection of the local sample magnetic properties is a great…
Understanding defects in atomically thin van der Waals (vdW) semiconductors is essential for advancing their use in next-generation optoelectronic and photovoltaic devices. Here, we apply a combination of various impedance spectroscopy…
Two-dimensional (2D) material heterostructures have attracted considerable attention owing to their interesting and novel physical properties, which expand the possibilities for future optoelectronic, photovoltaic, and nanoelectronic…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
We apply hard X-ray photoelectron spectroscopy (HAXPES) to investigate the electronic structures in ~50-nm thick epitaxial GaP layers grown on Si(001) under different conditions. Depth profiles of the local binding energies for the core…
Silicon telluride (Si2Te3) is a silicon-based 2D chalcogenide with potential applications in optoelectronics. It has a unique crystal structure where Si atoms form Si-Si dimers to occupy the "metal" sites. In this paper, we report an ab…
Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…
In atomically thin transition metal dichalcogenide semiconductors, there is a crossover from indirect to direct bandgap as the thickness drops to one monolayer, which comes with a fast increase of the photoluminescence signal. Here, we show…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing…
The AM2Pn2 Zintl compounds are a large class of semiconductor materials that have a wide range of bandgaps and are mostly stable in the same crystal structure. Representative compounds BaCd2P2 and CaZn2P2 have recently been found to exhibit…
Bandgap engineering of low-dimensional materials forms a robust basis for advancements in optoelectronic technologies. Platinum diselenide (PtSe2) material exhibits a transition from semi-metal to semiconductor (SM-SC) when going from bulk…
The lead-free double perovskite material (viz. Cs$_2$AgBiCl$_6$) has emerged as an efficient and environmentally friendly alternative to lead halide perovskites. To make Cs$_2$AgBiCl$_6$ optically active in the visible region of solar…
Lead-free double perovskites are gaining attention for photovoltaic (PV) applications due to their long carrier lifetimes, tunable bandgaps, and low toxicity. Using first-principles calculations, we studied the structural, electronic and…
High-granularity homogeneous electromagnetic calorimeters based on scintillating crystals and silicon photomultipliers (SiPMs) are a promising option for future $e^{+}e^{-}$ Higgs factories, where both excellent energy resolution and a very…
Discovering nonlinear optical (NLO) materials with strong shift current response, particularly in the infrared (IR) regime, is essential for next-generation optoelectronics yet remains highly challenging in both experiments and theory,…
Before assessing the suitability of a semiconductor for specific applications, the first question to ask is whether it possesses a direct or indirect band gap. This distinction is fundamental, as the operation of devices such as…
The versatile range of applications for two-dimensional (2D) materials has encouraged scientists to further engineer the properties of these materials. This is often accomplished by stacking layered materials into more complex van der Waals…
The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N = 1, 2, ... 6 S-Mo-S monolayers have been investigated by optical spectroscopy. Through characterization by absorption, photoluminescence, and…
In photonic crystals the propagation of light is governed by their photonic band structure, an ensemble of propagating states grouped into bands, separated by photonic band gaps. Due to discrete symmetries in spatially strictly periodic…