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The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines…
Perovskites with Bi or Pb on the A-site host a number of interesting and yet to be understood phenomena such as negative thermal expansion in BiNiO$_3$. We employ hard x-ray photoemission spectroscopy of Ni 2$p$ core-level as well as…
Using density functional theory, the structural and electronic-structure properties of a recently discovered, zero-dimensional antimony halide perovskite are studied. It is found that the herein considered material EtPySbBr$_\mathrm{6}$…
Among the transparent conducting oxides, the perovskite barium stannate is most promising for various electronic applications due to its outstanding carrier mobility achieved at room temperature. However, most of its important…
We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O$_2$, the first p-type and bipolar transparent…
The vacancy-ordered double perovskites (VODP) are emerging materials for the renewable energy because of their extraordinary stability. In the present work, we have addressed the structural, electronic and optical properties of the…
High prospects for different optoelectronic applications have drawn much effort towards hybrid double perovskites for the commercialization of environmentally friendly Pb-free non-toxic perovskites. Herein, the optoelectronic study of…
Preceding the current interest in layered materials for electronic applications, research in the 1960's found that black phosphorus combines high carrier mobility with a fundamental band gap. We introduce its counterpart, dubbed few-layer…
Ba2ScSbO6 (BSS) has been synthesized in polycrystalline form by solid state reaction. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Riedvelt analysis of the XRD pattern. The crystal…
Composite oxides have been indeed proved to be valuable materials in optoelectronic applications. The combination of indium oxide and gallium oxide and other materials can lead to enhanced optical and electronic properties, making them…
Recent years have seen multiple high-throughput studies reveal an immense number of topological materials through use of symmetry indicators. Despite this success, three-dimensional topological insulators (TI) admitting a band-gap larger…
In this work, we have proposed a data-driven screening framework combining the interpretable machine learning with high-throughput calculations to identify a series of metal oxides that exhibit both high-temperature tolerance and high power…
Transparent oxide semiconductors (TOSs) showing both high visible transparency and high electron mobility have attracted great attention towards the realization of advanced optoelectronic devices. La-doped BaSnO3 (LBSO) is one of the most…
The new technology of energy conversion must be developed to ensure energy sustainability. Thermoelectric (TE) materials provide an effective means to solve the energy crisis. As a potential TE candidate, the TE properties of perovskite…
Current infrared sensing devices are based on costly materials with relatively few viable alternatives known. To identify promising candidate materials for infrared photodetection, we have developed a high-throughput screening methodology…
As integrated circuits continue to scale down, the search for new metals is becoming increasingly important due to the rising resistivity of traditional copper-based interconnects. A layered oxide PdCoO$_2$ is one of the candidate materials…
Perovskite solar cells (PSCs) with transparent electrodes can be integrated with existing solar panels in tandem configurations to increase the power conversion efficiency. A critical layer in semi-transparent PSCs is the inorganic buffer…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both…
Motivated by the recent observations of possible p-wave superconductivity in the bismuth-nickel (Bi/Ni) bilayer, we explore theoretically the possibilities of realizing p-wave superconductivity in this bilayer. We begin with a literature…
A novel 2-dimensional electron gas (2DEG) system with high-mobility was discovered at the interface of two perovskite oxides, a polar orthorhombic perovskite LaScO3 (LSO) and a nonpolar cubic perovskite BaSnO3 (BSO). Upon depositing the LSO…