4.7 Article

CASTEP investigation of structural, electronic, and optical properties of halide perovskites RbXCl3 (X = Ge, Sn, Pb) for solar cell applications

Related references

Note: Only part of the references are listed.
Article Chemistry, Inorganic & Nuclear

Structural, electronic, optical and mechanical properties of oxide-based perovskite ABO3 (A = Cu, Nd and B = Sn, Sc): A DFT study

Sara Rahman et al.

Summary: This study investigates the structural, electronic, optical, and mechanical properties of oxide-based cubic perovskite compounds ABO3 (A = Nd, Cu and B = Sc, Sn) using density functional theory. The results show that these compounds are stable, have anisotropic properties, and can be used as excellent absorbers of incident radiation in optoelectronics.

JOURNAL OF SOLID STATE CHEMISTRY (2023)

Article Materials Science, Multidisciplinary

First-principles calculations to investigate mechanical, thermoelectric and optical performance of inorganic double perovskites Rb2AgAlZ6 (Z 1/4 Br, I) for energy harvesting

Abeer Mera et al.

Summary: This article comprehensively explores the application of double perovskites Rb2AgAlZ6 (Z 1/4 Br, I) in terms of optical, mechanical, thermoelectric, and thermodynamic characteristics to meet the demands of clean and green energy.

JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T (2023)

Article Optics

First-principles calculations to investigate ultra-wide bandgap semiconductor behavior of NaMgF3 fluoro-perovskite with external static isotropic pressure and its impact on optical properties

Jalil Ur Rehman et al.

Summary: In this study, the properties of cubic fluoro-perovskite NaMgF3 under different pressures were investigated using density functional theory and the CASTEP code, revealing significant changes in its optical properties with increasing pressure.

OPTIK (2022)

Article Engineering, Electrical & Electronic

Tuning the optoelectronic and thermoelectric characteristics of narrow bandgap Rb2AlInX6(X= Cl, Br, I) double perovskites: A DFT study

Saba Iqbal et al.

Summary: This paper examines the structural, optoelectronic, and thermoelectric characteristics of halide-based double perovskite Rb2AlInX6 (Cl, Br, I) compounds using DFT. The results show that these compounds have stable structures, narrow bandgaps, and high figure of merit values, making them potential candidates for optoelectronic and thermoelectric devices.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

Article Chemistry, Inorganic & Nuclear

DFT study of tunable electronic, magnetic, thermal, and optical properties of a Ga2Si6 monolayer

Nzar Rauf Abdullah et al.

Summary: The electrical, magnetic, thermal, and optical properties of Gallium-doped silicene were investigated using density functional theory. The study found that Gallium atoms alter the band structure and band gap of silicene, opening the possibility for improved thermoelectric and optoelectronic devices.

SOLID STATE SCIENCES (2022)

Article Chemistry, Inorganic & Nuclear

Elastic, electronic, optical and thermoelectric properties of the novel Zintl-phase Ba2ZnP2

A. Khireddine et al.

Summary: This study reports and discusses the detailed first-principles calculations of the properties of a new Zintl phase dibarium zinc diphosphide (Ba2ZnP2), including structural, elastic, electronic, optical, and thermoelectric properties. The calculated results are in good agreement with experimental data, and the compound shows potential for thermoelectric applications.

SOLID STATE SCIENCES (2022)

Article Chemistry, Multidisciplinary

Investigation of structural, magneto-electronic, elastic, mechanical and thermoelectric properties of novel lead-free halide double perovskite Cs2AgFeCl6: First-principles calcuations

Khatir Radja et al.

Summary: The structural, elastic, mechanical, magneto-electronic and thermoelectric properties of Cs2AgFeCl6 lead-free halide double perovskite have been analyzed using spin-polarized Density Functional Theory. The results show that Cs2AgFeCl6 is a promising material for thermoelectric applications at both high and low temperatures.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2022)

Article Physics, Condensed Matter

Ab initio study of the pressure dependence of mechanical and thermodynamic properties of GeB2O4 (B = Mg, Zn and Cd) spinel crystals

F. Zerarga et al.

Summary: Ab initio full-potential calculations were used to study the mechanical and thermodynamic properties of the cubic spinels GeMg2O4, GeZn2O4, and GeCd2O4 under hydrostatic pressure. The results were consistent with existing theoretical and experimental data. The mechanical behavior and thermodynamic properties were assessed.

COMPUTATIONAL CONDENSED MATTER (2022)

Article Optics

Investigation of the structural, electronic, magnetic, and optical properties of CsXO3 (X = Ge, Sn, Pb) perovskites: A first-principles calculations

Asif Ilyas et al.

Summary: First-principles method was employed to investigate the structural, electronic, magnetic, and optical properties of CsXO3 compounds, revealing metallic character and ferromagnetic nature of these compounds. Optical spectra including dielectric function, refractive index, reflectivity, absorption coefficient, and optical conductivity were calculated in the range of 0-35 eV.

OPTIK (2021)

Article Materials Science, Multidisciplinary

First-principles calculations to investigate stability, electronic and optical properties of fluorinated MoSi2N4 monolayer

Rui Chen et al.

Summary: Fluorinated MoSi2N4 demonstrated stable structure and varied optical properties, with increased light absorption and transmittance after fluorination. The facile fluorination process allows for property adjustment, expanding MoSi2N4 applications in electronics, optoelectronics, and photocatalysis.

RESULTS IN PHYSICS (2021)

Article Materials Science, Characterization & Testing

Structural, electronic and thermodynamic investigation of Ag2GdSi, Ag2GdSn and Ag2Gd Pb Heusler alloys: First-principles calculations

Mandjoub Kheireddine Zoubir et al.

Summary: The structural, electronic, and thermodynamic properties of Ag2GdSi, Ag2GdSn, and Ag2GdPb Heusler alloys were investigated using first-principles calculations of density functional theory (DFT) through linearized augmented plane waves (FP-LAPW) implemented within Wien2k software package. Details regarding lattice parameters, bulk modulus, band structure, and density of states were elaborated upon during the investigation.

MATERIALS TESTING (2021)

Article Materials Science, Multidisciplinary

First-principles calculations to investigate electronic, elastic, and optical properties of one dimensional electride Y5Si3

Ju Li et al.

Summary: Y5Si3 is an air- and water- stable electride with unique electronic structure that promotes ammonia synthesis. The anionic electrons are mainly contributed by the Y-4d orbital, forming a valence band near the Fermi energy level. The compound is found to be a brittle metal with weak anisotropy based on calculated optical and mechanical properties.

RESULTS IN PHYSICS (2021)

Article Materials Science, Multidisciplinary

Theoretical investigations of structural, mechanical, electronic and optical properties of NaScSi alloy

Walid Belkilali et al.

Summary: Ab initio density functional theory is used to investigate the properties of the half-Heusler NaScSi alloy, revealing its stability and strong absorption behavior. The alloy shows brittle behavior and strong absorption extending between the visible and ultraviolet domains.

EMERGENT MATERIALS (2021)

Article Chemistry, Physical

In Situ Spectroscopic Ellipsometry for Thermochromic CsPbI3 Phase Evolution Portfolio

Meng Yuan et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Article Chemistry, Physical

Structural, electronic and optical properties of RbSnCl3: A first-principles calculation

Li Yunsheng et al.

CHEMICAL PHYSICS LETTERS (2019)

Article Materials Science, Multidisciplinary

Two-dimensional black arsenic for Li-ion battery applications: a DFT study

B. Akgenc

JOURNAL OF MATERIALS SCIENCE (2019)

Article Physics, Condensed Matter

First-Principles Calculations to Investigate the Refractive Index and Optical Dielectric Constant of Na3SbX4 (X = S, Se) Ternary Chalcogenides

Y. Al-Douri et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2019)

Article Multidisciplinary Sciences

Investigation of Structural, Electronic, Optic and Elastic Properties of Perovskite RbGeCl3 Crystal: A First Principles Study

Fatma Erdinc et al.

GAZI UNIVERSITY JOURNAL OF SCIENCE (2019)

Article Materials Science, Multidisciplinary

Gd impurities effect on Co2CrSi alloy: first-principle calculations

I. E. Yahiaoui et al.

BULLETIN OF MATERIALS SCIENCE (2018)

Article Materials Science, Multidisciplinary

First principles investigation on pressure induced phase transition and photocatalytic properties in RbPbCl3

Huang Yan et al.

COMPUTATIONAL MATERIALS SCIENCE (2018)

Article Chemistry, Physical

Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites

Annalise E. Maughan et al.

CHEMISTRY OF MATERIALS (2018)

Article Engineering, Electrical & Electronic

Structural, Elastic, Electronic and Optical Properties of LaOAgS-Type Silver Fluoride Chalcogenides: First-Principles Study

K. Boudiaf et al.

JOURNAL OF ELECTRONIC MATERIALS (2017)

Article Physics, Applied

First-principles Calculations of Structural, Magnetic Electronic and Optical Properties of Rare-earth Metals TbX (X=N, O, S, Se)

Leila Hasni et al.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM (2017)

Article Physics, Applied

Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K2O and Rb2O: Ab Initio Method

Mohammed El Amine Monir et al.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM (2017)

Article Physics, Condensed Matter

Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study

Z. Souadia et al.

PHYSICA B-CONDENSED MATTER (2017)

Article Physics, Multidisciplinary

Optical properties of (Pb1-xMnxS)1-yFey materials from first-principles calculations

H. Belhadj et al.

CHINESE JOURNAL OF PHYSICS (2017)

Article Engineering, Electrical & Electronic

Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations

R. Arar et al.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2015)

Article Chemistry, Physical

Intrinsic Thermal Instability of Methylammonium Lead Trihalide Perovskite

Bert Conings et al.

ADVANCED ENERGY MATERIALS (2015)

Article Engineering, Electrical & Electronic

Structural, elastic, electronic and thermodynamic properties of uranium filled skutterudites UFe4P12: First principle method

Mohammed Ameri et al.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2014)

Article Chemistry, Physical

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane

S. Appalakondaiah et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Review Green & Sustainable Science & Technology

Recent advances in the use of density functional theory to design efficient solar energy-based renewable systems

Ramy Nashed et al.

JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY (2013)

Article Materials Science, Multidisciplinary

Dielectric characteristics of melt grown doped KMgF3 crystals

B Lal et al.

MATERIALS CHEMISTRY AND PHYSICS (2004)

Article Materials Science, Multidisciplinary

Berthelot-type conductivity of porous Sr2CrReO6:: Examination of an old empirical relation -: art. no. 205109

B Fisher et al.

PHYSICAL REVIEW B (2004)