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By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investigated. We report the study of Ge and Sn substitution in the…
Cu based ternary chalcogenides are gathering attention for sustainable energy applications due to their reduced complexity compared to quaternary alternatives. We used drift diffusion modeling to evaluate the feasibility of photovoltaics…
Quaternary mixed-metal chalcohalides (Sn$_2$BCh$_2$X$_3$) are emerging as promising lead-free perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn$_2$BCh$_2$X$_3$-based device, we used density…
Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of…
The electronic and optical properties of CdGa2Te4 and ZnGa2Te4 were studied using first-principles DFT calculations. Band gaps were calculated using the GGA-PBESol functional. Both materials show promise for photovoltaic applications…
A high theoretical efficiency of 47.2% was achieved by a novel combination of In0.51Ga0.49P, GaAs, In0.24Ga0.76As and In0.19Ga0.81Sb subcell layers in a simulated quadruple junction solar cell under 1 sun concentration. The electronic…
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based transportation. Water photoelectrolysis has been proposed as…
In solar cells, the absorbers are the key components for capturing solar energy and converting photons into electron-hole pairs. The search for high-performance absorbers with advantageous characteristics is an ongoing task for researchers.…
Accelerating the experimental cycle for new materials development is vital for addressing the grand energy challenges of the 21st century. We fabricate and characterize 75 unique halide perovskite-inspired solution-based thin-film materials…
A high photon to electricity conversion efficiency of 47.2082% was achieved by a novel combination of In0.51Ga0.49P, GaAs, In0.24Ga0.76As and In0.19Ga0.81Sb subcell layers in a quadruple junction solar cell design. The electronic bandgap of…
Kesterite I$_2$-II-IV-V$_4$ semiconductors are promising solar absorbers for photovoltaics applications. The band gap and it's character, either direct or indirect, are fundamental properties determining photovoltaic-device efficiency. We…
Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical…
Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, most notably for photovoltaics. The first report of highly…
We report the synthesis and characterization of a novel class of ionic semiconductor materials- inorganic chalcogenide perovskites. Several different compounds including BaZrS3, CaZrS3, SrTiS3 and SrZrS3 were synthesized by high temperature…
Discovery of high-performance materials remains one of the most active areas in photovoltaics (PV) research. Indirect band gap materials form the largest part of the semiconductor chemical space, but predicting their suitability for PV…
Solar cells based on a light absorbing layer of the organometal halide perovskite CH$_3$NH$_3$PbI$_3$ have recently reached 15% conversion efficiency, though how these materials work remains largely unknown. We analyse the electronic…
The structural, electronic, optical and transport properties of X3NbY4(X= Cu, Ag, Au; Y=S, Se, Te) sulvanite chalcogenides materials have been investigated using the Full Potential Linear Augmented Plane wave (FP-LAPW) within the density…
In this work, we demonstrate the performance of a silicon-compatible high-performance self-powered photodetector.A wide detection range from visible (405 nm) to near-infrared (1550 nm) light was enabled by the vertical p-n heterojunction…
We theoretically investigate the electronic and optical properties of semiconductor Cu3PSe4. We also report diffuse reflectance spectroscopy measurements for Cu3PSe4 and Cu3PS4, which indicate a band gap of 1.40 eV for the former.Hybrid…
Chalcohalides are an emerging family of semiconductors with irresistible material properties, shaped by the intricate interplay between their unique structural chemistry and vibrational dynamics. Despite their promise for next-generation…