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We demonstrate a new quantum-confined semiconductor material based on GaSb quantum dots (QDs) embedded in single-crystalline AlGaSb matrix by filling droplet-etched nanoholes. The droplet-mediated growth mechanism allows formation of low QD…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
PbS quantum dots are promising active emitters for use with high-quality Si nanophotonic devices in the telecommunications-band. Measurements of low quantum dot densities are limited both because of low fluorescence levels and the…
Ultra-wide bandgap (UWBG) semiconductors promise to revolutionize power electronics, yet a fundamental understanding of their interfacial electronic structure has been hindered by the absence of direct experimental observation. Here, we…
Photovoltaic cells (PVc), as an energy provider to the next generation and the biggest source of renewable energy. Since the last decade improving efficiency and reducing the cost of PVc has been a subject of active research among…
Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…
Identifying materials that simultaneously straddle the water redox potentials and possess an intrinsic electric field is crucial for achieving high solar-to-hydrogen (STH) efficiency. Using state-of-the-art first-principles calculations,…
Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded.…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
Self-organized semiconductor quantum dots represent almost ideal two-level systems, which have strong potential to applications in photonic quantum technologies. For instance, they can act as emitters in close-to-ideal quantum light…
Two-dimensional (2D) InSe and WS$_2$ exhibit promising characteristics for optoelectronic and photoelectrochemical applications, e.g. photodetection and photocatalytic water splitting. However, both of them have poor absorption of visible…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
A lead-free, completely inorganic, and non-toxic Cs2TiBr6-based double perovskite solar cell (PSC) was simulated via SCAPS 1-D. La-doped BaSnO3 (LBSO) was applied as the electron transport layer (ETL) unprecedentedly in the simulation study…
A theory of the electronic structure and excitonic absorption spectra of PbS and PbSe nanowires and nanorods in the framework of a four-band effective mass model is presented. Calculations conducted for PbSe show that dielectric contrast…
The demand for integrated photonic chips combining the generation and manipulation of quantum states of light is steadily increasing, driven by the need for compact and scalable platforms for quantum information technologies. While photonic…
Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural microstates. They present bottlenecks to the conventional use…
An accurate ab initio theory of the H-bond structure of liquid water requires a high-level exchange correlation approximation from density functional theory. Based on the liquid structures modeled by ab initio molecular dynamics by using…
We study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid…
The formation of (TiO2)x(Cu2O)y solid-solutions are investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theory are then used to gain insight into the electronic…
Semiconductor photocatalysis offers a sustainable route for converting solar energy into chemical energy, enabling the production of clean fuels and valuable chemical products. To this aim, we explore van der Waals heterostructures made up…