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Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
We present state-of-the-art first-principle calculations of the electronic and optical properties of silicon allotropes with interesting characteristics for applications in thin-film solar cells. These new phases consist of distorted sp$^3$…
The orthorhombic crystal structure of the MgSnN$_2$ compound with Pna2$_1$ symmetry has been investigated as a low-cost, non-toxic material for photovoltaic (PV) applications using density functional theory (DFT) and spectroscopic limited…
In this study, combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 double perovskite-based solar cells. The first-principle calculation is employed to investigate the structural…
The structural, elastic, electronic, Vickers-Hardness, vibrational, Optical and thermodynamical properties of potentially technologically significant superconductors CuRh2S4 and CuRh2Se4 have calculated using density functional theory (DFT)…
Using first-principles density-functional theory and many-body excited-state calculations, we study the quasiparticle band structure, optical and excitonic properties of two half-Heusler (HH) compounds, namely LiZnAs and ScAgC, for…
With the rapid advancement of photovoltaic science, there has been an increasing focus on the development of environment-friendly and structurally advanced perovskite solar cells (PSCs). In this context, this study investigates an…
Direct energy bandgap materials are crucial for the efficient optoelectronics devices. Therefore, the investigation of new direct gap materials is important. In the present work, two novel d-metal sulfides Sc2CdS4 and Y2CdS4 compounds are…
Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic…
The search for highly effective and environmentally safe photocatalysts for water splitting and photovoltaic solar cells is essential for renewable solar energy conversion and storage. Based on first principles calculations, we show that…
The monolithic tandem integration of third-generation solar energy materials on silicon holds great promise for photoelectrochemistry and photovoltaics. However, this can be challenging when it involves high-temperature reactive processes,…
Kesterite is a leading candidate among inorganic thin-film photovoltaic technologies, offering sustainable and environmentally friendly solutions without reliance on critical raw materials. This study investigates the performance of…
We used AlGaSb/AlGaAs material system for a theoretical study of photovoltaic performance of the proposed GaAs-based solar cell in which the type-II quantum dot (QDs) absorber is spatially separated from the depletion region. Due to…
Thin-film solar cells based on kesterite (Cu2ZnSnSe4) material are a promising alternative for photovoltaic devices due to their composition consisting of earth abundant elements, ease of production at a relatively low temperatures and…
To be able to increase the efficiency of perovskite solar cells which is one of the most substantial challenges ahead in photovoltaic industry, the structural and optical properties of perovskite CH3NH3PbI3-xBrx for values x=1-3 have been…
The ideal band gap for a photovoltaic active layer for the solar spectrum is around 1.3 eV. However oxides with such values are rare. One of the most studied oxides to date as a photovoltaic active layer is the cuprous oxide Cu2O. Its band…
We present a systematic first-principles study of the structural, elastic, electronic, optical and thermodynamics properties of the sulvanite compounds Cu3TMS4 (TM = V, Nb and Ta). The structural, elastic and electronic properties are in…
Search for efficient materials for application in the fields of optoelectronics and photovoltaics are active areas of research across the world. The potential of compounds such as K${_3}$Cu${_3}$P${_2}$ is not yet fully realized. Therefore,…
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could be useful for optoelectronic and solar cell applications.…
Perovskite (CH3NH3PbI3) solar cells have made significant advances recently. In this paper, we propose a bilayer heterojunction solar cell comprised of a perovskite layer combining with a IV-VI group semiconductor layer, which can give a…