Electronic and adsorption properties of halogen molecule X (X=F, Cl) adsorbed arsenene: First-principles study.

The geometry, electronic structure, and adsorption properties of halogen molecule X(X = F, Cl) on arsenene were investigated using first-principles calculations. The adsorption of molecules was considered at various sites and in various orientations on the pristine arsenene (p-As) surface. Both molecules show chemisorption and the crystal orbital Hamiltonian population (COHP) analysis reveals the formation of strong X-As bonds.

Structural, electronic and thermoelectric properties of boron phosphorous nitride BPN first principles study.

A theoretical study of monolayer boron phosphorous nitride (BPN) is performed to explore its electronic and thermoelectric properties. The thermodynamic stability is determined by the formation energy of a monolayer. The dynamic stability is obtained from the phonon dispersion curve.

Opto-electronic and thermophysical characteristics of ATlAgF (A = Rb, Cs) for green technology applications.

Lead-free double perovskites are unique materials for transport and optoelectronic applications that use clean resources to generate energy. Using first-principle computations, this study thoroughly investigates the structural, thermoelectric, and optical attributes of ATlAgF (A = Rb, Cs). Tolerance factor and formation energy estimates are used to verify that these materials exist in the cubic phase.

investigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of TiFeAs Heusler alloy.

In this study, we employed density functional theory coupled with the full-potential linearized augmented plane-wave method (FP-LAPW) to investigate the structural, electronic, and magnetic properties of the TiFeAs alloy adopting the HgCuTi-type structure. Our findings demonstrate that all the examined structures exhibit ferromagnetic (FM) behaviour. By conducting electronic band structure calculations, we observed an energy gap of 0.

Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications.

Context: Hybrid halide perovskites are gaining prominence as a promising option in the advancement of photovoltaic devices. Ethylammonium-based hybrid halide perovskites have demonstrated impressive characteristics, such as a reduced band gap, enhanced stability, and non-toxic properties. In this study, we have explored the structural, electronic, optical, and thermoelectric characteristics of Ethylammonium tin chloride.

Modeling and simulation of multifaceted properties of XNaIO (X = Ca and Sr) double perovskite oxides for advanced technological applications.

Context: In this study, the authors have investigated the structural, optoelectronic, thermoelectric, and thermodynamic properties of CaNaIO and SrNaIO double perovskite oxides. Both materials exhibit semiconductor behavior with direct band gaps (E) of 0.353 eV and 0.

Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites.

Context: This research paper investigates the properties and potential applications of antiperovskite materials. Antiperovskites are a class of materials with a unique crystal structure, where the central atom is surrounded by a cage of anions. We review recent research on antiperovskite-based materials for energy storage, photovoltaics, catalysis, and sensors.

Study of mechanical, optical, and thermoelectric characteristics of Ba XMoO (X = Zn, Cd) double perovskite for energy harvesting.

The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba XMoO (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability.

Structural, electronic, magnetic and thermoelectric properties of Tl NbX (X = Cl, Br) variant perovskites calculated via density functional theory.

This article presents detailed structural, electronic, magnetic, and thermoelectric properties of two experimentally existing isostructural variant perovskite compounds Tl NbX (X = Cl, Br) with the help of first principles calculations. As per requirement of stability in the device applications, the structural and thermodynamic stabilities were, respectively verified by tolerance factor and negative formation energies. The structural parameters in ferromagnetic phase were calculated and found in close agreement with the available experimental results.

A theoretical investigation of the lead-free double perovskites halides Rb XCl (X = Se, Ti) for optoelectronic and thermoelectric applications.

In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy-ordered double perovskites Rb XCl (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb TiCl are indirect band gap (E ) semiconductors with E values of 2.95 eV, and 2.

Theoretical prediction of Janus PdXO (X = S, Se, Te) monolayers: structural, electronic, and transport properties.

Due to the broken vertical symmetry, the Janus material possesses many extraordinary physico-chemical and mechanical properties that cannot be found in original symmetric materials. In this paper, we study in detail the structural, electronic, and transport properties of 1T Janus PdXO monolayers (X = S, Se, Te) by means of density functional theory. PdXO monolayers are observed to be stable based on the analysis of the vibrational characteristics and molecular dynamics simulations.

Electronic and optical properties of bulk and surface of CsPbBr inorganic halide perovskite a first principles DFT 1/2 approach.

This work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating the electronic and optical properties of inorganic lead halide perovskites CsPbBr. Herein, from DFT-1/2 we have obtained the direct band gap of 2.36 eV and 3.