Related papers: Exploring Chalcogen Influence on Sc2BeX4 (X = S, S…
Group-IV monochalcogenides have recently shown great potential for their thermoelectric, ferroelectric, and other intriguing properties. The electrical properties of group-IV monochalcogenides exhibit a strong dependence on the chalcogen…
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…
Electronic and transport properties of CuGaTe$_2$, a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within…
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…
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…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
We have investigated the thermoelectric properties of the novel layered bismuth chalcogenides LaOBiS2-xSex. The partial substitution of S by Se produced the enhancement of electrical conductivity (metallic characteristics) in LaOBiS2-xSex.…
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…
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…
Ternary chalcogenides, having large crystalline unit cell and van der Waal stacking of layers, are expected to be poor thermal conductors and good thermoelectric (TE) materials. We are reporting that layered Bi4GeTe7, with alternating…
Tin chalcogenides (SnS, SnSe, and SnTe) are found to have improved thermoelectric properties upon the reduction of their dimensionality. Here we found the tilted AA + s stacked two-dimensional (2D) SnTe bilayer as the most stable phase…
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…
Mechanical stability of the ZnIn2X4 monolayers. The ZnIn2S4 and ZnIn2Se4 are semiconductors with direct band gaps of 3.94 and 2.77 eV, respectively whereas the ZnIn2Te4 shows an indirect band gap of 1.84 eV at the G0W0 level. The optical…
The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the…
The optical properties of the iron-chalcogenide superconductor K{0.8}Fe{2-y}Se2, with a critical temperature Tc = 31 K, have been measured over a wide frequency range in the a-b planes above and below Tc. The conductivity is incoherent at…
The newly emerged two-dimensional (2D) materials family of MSi2N4, where M is a transition metal atom (i.e., Mo, W, etc.), has the potential to be named after the conventional and very popular transition metal di-chalcogenides (TMDC), which…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
Perovskite compounds have the potential to harvest solar energy as well as exploit the thermoelectric potential of a number of available materials. Here, we present the electronic, structural, thermoelectric, and optical properties of…
After the discovery of graphene, there have been tremendous efforts in exploring various layered two-dimensional (2D) materials for their potential applications in electronics, optoelectronics, as well as energy conversion and storage. One…
In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poissons ratio), electronic, optical, and…