Related papers: Exploring Chalcogen Influence on Sc2BeX4 (X = S, S…
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…
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…
In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3m) have been studied using the first principles method. A…
We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single…
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)…
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…
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…
Improving energy efficiency by recovering waste heat and providing thermal protection is of high technological importance. This work investigates the chalcogenide compounds CdGa2Te4 and ZnGa2Te4 using density functional theory and…
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…
Direct bandgap bulk materials are very important for the optical applications. It is therefore important to predict new materials with the desired properties. In the present work, density functional theory is applied to study different…
We present here the thermoelectric properties of olivine-type Fe2GeCh4 (Ch = S, Se and Te) using the linear augmented plane wave method based on first principles density functional calculations. The calculated transport properties using the…
Lead chalcogenides are the promising thermoelectric (TE) materials having narrow band gap. The present work investigates the TE behaviour of PbSe in the temperature range 300-500 K. The transport properties of the sample have been studied…
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…
In this paper, we have performed first principles calculations to study optoelectronic, thermodynamic and transport properties of Fe2TiGe using density functional theory (DFT). The semi-classical Boltzmann transport theory is used to…
Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical and mechanical properties of recently synthesized boron…
Tin-chalcogenides SnX (X = Te, Se and S) have been arousing research interest due to their thermoelectric physical properties. The two-dimensional (2D) counterparts, which are expected to enhance the property, nevertheless, have not been…
The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…
Transition metal-based quaternary chalcogenides have gathered immense attention for various renewable energy applications including thermoelectrics (TE). While low-symmetry and complex structure help to achieve low thermal conductivity, the…
Ternary chalcogenides have been of recent investigation for applications in photovoltaic and thermoelectric devices. We study the structural, electronic, optical, and thermoelectric properties of nine ternary chalcogenides, NaAX$_{2}$,…
The family of Van der Waals dichalcogenides (VdWDs) includes a large number of compositions and phases, exhibiting varied properties and functionalities. They have opened up a novel electronics of two-dimensional materials, characterized by…