相关论文: Cu2XSiS4 (X = Ge, Sn, and Pb) materials for solar-…

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…

Photovoltaic materials facilitate the conversion of sunlight into electricity by harnessing the interaction between light and matter, offering an eco-friendly and cost-efficient energy solution. Combining data-driven approaches with static…

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…

In this work, first principle calculations of Cu$_2$ZnSnS$_4$ (CZTS), Cu$_2$ZnGeS$_4$ (CZGS) and Cu$_2$ZnSiS$_4$ (CZSS) are performed to highlight the impact of the cationic substitution on the structural, electronic and optical properties…

We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy applications. Both compounds are dynamically and…

One effective way to prevent toxicity and improve the stability of materials for photovoltaic applications is to exclude lead and organic molecules from perovskite materials. Specifically, the CsSn1-xGexI3 appears to be a promising…

In this work, the optoelectronic characteristics of kesterites of the Cu2NiXS4 system (X = Si, Ge, Sn) were studied. The electronic properties of the Cu2NiXS4 (X = Si, Ge, Sn) system were studied using first-principles calculations within…

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…

The p-type semiconductor Cu3PSe4 has recently been established to have a direct bandgap of 1.4 eV and an optical absorption spectrum similar to GaAs [Applied Physics Letters, 99, 181903 (2011)], suggesting a possible application as a solar…

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…

Ternary chalcostibite copper antimony selenide (CuSbSe2) is a promising absorber material for next generation thin film solar cells due to the non-toxic nature, earth-abundance, low-cost fabrication technique, optimum bandgap and high…

The purpose of this work is to look for a practical structure for application of quantum dots (QD) in solar cells in order to enhance sub-band gap photon absorption. We focuse on a stack of strain-compensated GaSb/GaAs type-II QDs. We…

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…

In spite of having higher carrier mobilities and absorption coefficients of germanium (Ge) than those of silicon (Si), there has been less focus on Ge-based solar cells due to the low bandgap and high-cost of Ge wafer as well as requirement…

We simulated photovoltaic characteristics of single heterojunction solar cell with Cu2ZnSnS4 and Cu2ZnSnSe4 absorber layer numerically using one dimensional solar cell capacitance simulator (SCAPS-1D). n-CdS/ZnO double buffer layer is used…

We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS)…

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…

We investigate the electronic structure and defect properties of Sn- and Ge- doped ZnTe by first-principles calculations within the DFT+$GW$ formalism. We find that $(\text{Sn}_\text{Zn})$ and $(\text{Ge}_\text{Zn})$ introduce isolated…

Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…

Dual-absorber solar cells represent a promising approach to surpass the efficiency limit of single-junction devices by extending spectral absorption and minimizing thermalization losses. Among earth-abundant thin-film materials, kesterites…