Related papers: Defect physics and electronic properties of Cu3PSe…

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…

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$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…

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,…

Recent technical and commercial successes of existing thin film solar cell technologies motivates exploration of next-generation photovoltaic (PV) absorber materials. Of particular scientific interest are compounds like CuSbSe$_2$, which do…

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…

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…

Semiconductors with wide band gap (3.0 eV), high dielectric constant (> 10), good thermal dissipation, and capable of $n$- and $p$-type doping are highly desirable for high-energy power electronic devices. Recent studies indicate that $\rm…

Electronic structure calculations within screened-exchange hybrid density functional theory show that Cu(In,Ga) antisites in both CuInSe2 and CuGaSe2 are localized hole traps, which can be attributed to the experimentally observed N2 level.…

New generation Indium based lead-free Cs2InAgCl6 is a promising halide material in photovoltaic applications due to its good air stability and non-toxic behavior. But its wide band gap (>3 eV) is not suitable for solar spectrum and hence…

Beta-Ga2O3 is an ultra-wide bandgap semiconductor with emerging applications in power electronics. The introduction of acceptor dopants yields semi-insulating substrates necessary for thin-film devices. In the present work, exposure of…

Here, we present a theoretical study in the context of photovoltaic (PV) and thermoelectric (TE) applications of ScAgC. The electronic, optical, and thermoelectric properties have been investigated systematically using density functional…

Energy states below the bandgap of a semiconductor, such as trap states or charge transfer states in organic donor acceptor blends, can contribute to light absorption. Due to their low number density or ultrasmall absorption cross-section,…

Harnessing low energy photons is of paramount importance for multi-junction high efficiency solar cells as well as for thermo-photovoltaic applications. However, semiconductor absorbers with bandgap lower than 0.8 eV have been limited to…

The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…

Here, the structural, electronic and optical properties of the GaP1-xSbx/Si tandem materials association are determined in view of its use for solar water splitting applications. The GaPSb crystalline layer is grown on Si by Molecular Beam…

The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA) +U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the…

Using machine learning (ML) approach, we unearthed a new III-V semiconducting material having an optimal bandgap for high efficient photovoltaics with the chemical composition of Gallium-Boron-Phosphide(GaBP$_2$, space group: Pna2$_1$). ML…

The Cu-deficient CuxInSe2 (x larger than 0.3) phase can be stabilized as a thin film. A uniform Cu-deficient composition with a chalcopyrite structure was obtained by the precision engineering of a two-step synthesis process involving…