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Like single perovskites, halide double perovskites (HDP) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances.…
Over the past decade, extensive research into single-atom catalysts (SACs) has revealed that the catalytic behavior of metal adatoms is highly dependent on how they interact with their support. A strong dependence on the local coordination…
This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…
The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…
Transition metal oxides are promising candidates for thermoelectric applications, because they are stable at high temperature and because strong electronic correlations can generate large Seebeck coefficients, but their thermoelectric power…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
Non-stoichiometric nickel oxide (NiOx) is the only metal oxide successfully used as hole transport material in p-i-n type perovskite solar cells (PSCs). Its favorable opto-electronic properties and facile large-scale preparation methods are…
Fuels dispersed with engineered nanoparticle additives, or nanofuels, are desirable for the vastly different combustion properties such as combustion rate and ignition delay they exhibit compared to base fuels. The stability of such…
Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among these Cs$_{2}$TiBr$_{6}$ has been reported as a stable absorber…
Solar water splitting has attracted much attention as a clean and renewable route to produce hydrogen fuel. Since the oxygen evolution half-reaction (OER) requires high overpotentials, much research has focused on finding catalyst materials…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
Transition metal oxides (TMOs) like MoOx are increasingly explored as hole transport layers for perovskite-based solar cells. Due to their large work function, the hole collection mechanism of such solar cells are fundamentally different…
Semiconducting metal oxide (SMOX)-based gas sensors are indispensable for safety and health applications, e.g. explosive, toxic gas alarms, controls for intake into car cabins and monitor for industrial processes. In the past, the sensor…
Renewable energy conversion and storage, and greenhouse gas emission-free technologies are within the primary tasks and challenges for the society. Hydrogen fuel, produced by alkaline water electrolysis is fulfilling all these demands,…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
Rechargeable aqueous zinc-ion batteries (RAZIBs) attract considerable scientific and commercial interest for deployment in grid-scale energy storage due to higher safety and lower manufacturing cost when compared to lithium-ion batteries.…