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By using first-principles calculations, we propose that ZrSiO can be looked as a three-dimensional (3D) oxide weak topological insulator (TI) and its single layer is a long-sought-after 2D oxide TI with a band gap up to 30 meV. Calculated…
The development of $p$-type oxide semiconductors remains impeded by the inherently low-lying valence-band maximum (VBM) dominated by O-2$p$ states. A prevailing approach to mitigate this limitation is to elevate the VBM by introducing…
3D bicontinuous two-phase materials are increasingly gaining interest because of their unique multifunctional characteristics and advancements in techniques to fabricate them. Due to their complex topological and structural properties, it…
Lead poisoning and notorious ambient instability in lead-based halide perovskites pave the way for the exploration of alternative materials for affordable and efficient solar cell fabrication. An important prerequisite to this end is the…
Interplay of crystal symmetry, strong spin$-$orbit coupling (SOC), and many-body interactions in low dimensional materials provides a fertile ground for the discovery of unconventional electronic and magnetic properties and versatile…
Field-effect transistors made of wide-bandgap semiconductors can operate at high voltages, temperatures and frequencies with low energy losses, and have been of increasing importance in power and high-frequency electronics. However, the…
This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to actively design them. We demonstrate this new learning in…
Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…
Lead-free perovskite materials have emerged as key players in optoelectronics, showcasing exceptional optical and electronic properties, alongside being environmentally friendly and non-toxic elements. Recently, among studied perovskite…
Transparent conducting or semiconducting oxides are important materials for (transparent) optoelectronics and power electronics applications. While most of these oxides can be doped n-type only with room-temperature electron mobilities on…
Transparent conducting oxides are highly doped semiconductors that exhibit favourable characteristics when compared to metals, including reduced material losses, tuneable electronic and optical properties, and enhanced damage thresholds.…
The unprecedented structural flexibility and diversity of inorganic frameworks of layered hybrid halide perovskites (LHHPs) rise up a wide range of useful optoelectronic properties thus predetermining the extraordinary high interest to this…
Atomically thin oxides are increasingly recognized as an emerging class of 2D materials, yet their multifunctional properties have been far less investigated compared to other layered materials. Among these, gallium oxide is distinguished…
Rutile GeO$_2$ is a visible and near-ultraviolet-transparent oxide that has not been explored for semiconducting applications in electronic and optoelectronic devices. We investigate the electronic and optical properties of rutile GeO$_2$…
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput…
VO2 is a much-discussed material for oxide electronics and neuromorphic computing applications. Here, heteroepitaxy of vanadium dioxide (VO2) was realized on top of oxide nanosheets that cover either the amorphous silicon dioxide surfaces…
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…
Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are essential for next-generation photonic and quantum devices. Gap…
Infrared transparent conductors have long been sought due to their broad optoelectronic applications in the infrared wavelength range. However, the search for ideal materials has been limited by the inherent trade-off between electrical…
Mixed-valent perovskite oxides based on BaBiO3 (BBO) are, like cuperates, well-known high-Tc superconductors. Recent ab inito calculations have assigned the high-Tc superconductivity to a correlation-enhanced electron--phonon coupling…