☆ 4.5 Article

Investigation of external isotropic pressure effect on widening of bandgap, mechanical, thermodynamic, and optical properties of rubidium niobate using first-principles calculations for photocatalytic application

OPTICAL AND QUANTUM ELECTRONICS (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

Electronic and optical properties of nitrogen and sulfur doped strontium titanate as efficient photocatalyst for water splitting: A DFT study

Jalil Ur Rehman et al.

Summary: One of the most effective photocatalysts for water splitting, doped strontium titanate SrTiO3, shows significant changes in band gap when doped with sulfur and nitrogen atoms, with nitrogen-doped SrTiO3 demonstrating the most suitable photocatalytic activity. This study provides a logical basis for the development of innovative photocatalysts for hydrogen evolution, highlighting the potential of nitrogen-doped SrTiO3 as an attractive candidate.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2022)

Add to Collection

Article Chemistry, Multidisciplinary

First-principles calculations to investigate electronic, optical, thermodynamic and thermoelectric properties of new Na6ZnX4 (X=O, S, Se) ternary alloys

Adil Es-Smairi et al.

Summary: This study conducted a first principle investigation on the new type of ternary semiconductor alloys Na6ZnX4, revealing Na6ZnSe4 and Na6ZnO4 as the best materials for photovoltaic applications and Na6ZnS4 as the best thermoelectric candidate. The electronic band structure and physical properties of the compounds were reported for the first time.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2022)

Add to Collection

Article Engineering, Electrical & Electronic

Exploring pressure induced thermoelectric properties of LiAeH3 (Ae = Ca, Sr, Ba) perovskite hydrides along with optoelectronic features

M. Abdul Hadi Shah et al.

Summary: This study combines density functional method and semiclassical Boltzmann transport theory to investigate the pressure induced electronic, optical and thermoelectric properties of LiAeH3 (Ae = Ca, Sr, Ba) perovskite hydrides. The results show that these compounds exhibit different electronic structures and optical properties under different pressures, with potential applications in optical sensing devices and thermoelectric devices.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

Add to Collection

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)

Add to Collection

Article Physics, Multidisciplinary

Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr5BSi3

Tian-Hui Dong et al.

Summary: This work investigates the effects of vacancy defects on the structural stability, mechanical properties, electronic and thermodynamic properties of hexagonal Cr5BSi3 silicide using first-principles method. The study reveals that different atomic vacancies can enhance the brittleness behavior and induce a brittle-to-ductile transition in Cr5BSi3.

CHINESE PHYSICS B (2022)

Add to Collection

Article Energy & Fuels

First-principles investigation of the influence of point defect on the electronic and optical properties of α-Ga2O3

Yong Pan

Summary: The influence of vacancies on the electronic and optical properties of alpha-Ga2O3 semiconductor was studied using first-principles calculations. The results demonstrated that vacancies have a significant impact on the band gap and optical properties of alpha-Ga2O3.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2022)

Add to Collection

Article Engineering, Electrical & Electronic

First-principles study of the structural and optoelectronic properties of ANbO3 (A = Na, K and Rb) in four crystal phases

Muhammad Saeed et al.

Summary: The research investigates the structural and optoelectronic properties of alkali niobates in different crystal structures using various computational methods. The results show that the ferroelectric rhombohedral crystal structure is the most stable, and the mBJ approach is suitable for calculating electronic and optical properties. The alkali niobates are found to be indirect band gap semiconductors, except for certain structures like ferroelectric rhombohedral and antiferroelectric orthorhombic NaNbO3.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

Add to Collection

Article Chemistry, Physical

First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X = I, Br, Cl) for solar cell applications

Jalil Ur Rehman et al.

Summary: The structural, electronic, optical, and elastic properties of cubic inorganic-perovskites CsSnX3 (where X = I, Br, Cl) based on Sn were investigated. These materials have a direct and narrow band gap, high optical absorption, and conductivity, making them suitable for solar cells, LEDs, and other applications.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)

Add to Collection

Article Energy & Fuels

Structural, electronics, magnetic, optical, mechanical and hydrogen storage properties of Ga-based hydride-perovskites XGaH3 (X = K, Li)

Muhammad Usman et al.

Summary: This study investigates the physical properties of KGaH3 and LiGaH3, including lattice parameters, band gap, magnetic behavior, mechanical properties, and optical properties. The compounds are found to be stable cubic metallic materials with antiferromagnetic behavior and anisotropic properties. LiGaH3 exhibits better mechanical and hydrogen storage properties, making it a preferred material for hydrogen storage applications.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2022)

Add to Collection

Article Physics, Condensed Matter

Structural, electronic and optical properties of strontium and nickel co-doped BaTiO3: A DFT based study

Mehedi Hasan et al.

Summary: In this study, the structural, electronic, and optical properties of pristine and strontium, nickel doped barium titanate were investigated using density functional theory. The (Sr, Ni) co-doping in BTO was found to reduce lattice constants and structural volume, with a band gap smaller than pristine BTO. Simulated optical spectroscopic analysis showed that the (Sr, Ni) co-doped materials exhibit good dielectric and photoconductive properties.

COMPUTATIONAL CONDENSED MATTER (2021)

Add to Collection

Article Chemistry, Inorganic & Nuclear

First-principles analysis of desired inherent photovoltaic functionalities of tetragonal CuAlX2 (X=O, S, Se and Te)

Wei-Hong Liu et al.

Summary: This article uses first-principles calculations to study the fundamental photovoltaic properties of CuAlX2 (X = S, Se, and Te) materials, and finds that CuAlTe2 is a better candidate for photovoltaic absorber due to its appropriate band gap value, smaller binding energy, and higher light absorption efficiency compared to CuAlS2 and CuAlSe2.

JOURNAL OF SOLID STATE CHEMISTRY (2021)

Add to Collection

Article Physics, Applied

Investigation of Structural, Electronics, Optical, Mechanical and Thermodynamic Properties of YRu2P2 Compound for Superconducting Application

Jalil Ur Rehman et al.

Summary: Theoretical investigation of the YRu2P2 superconductor reveals its metallic nature and strong ionic bonding, with potential applications in reflectivity due to its superconducting properties.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM (2021)

Add to Collection

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)

Add to Collection

Article Physics, Condensed Matter

DFT based investigations of BAWO4: Electronic and optical properties

Robina Ashraf et al.

Summary: Barium tungstate (BaWO4) has diverse applications in laser technology, solar cells, etc., driven by its electronic and optical properties. Research shows that BaWO4 is a semiconductor with direct band gap and diamagnetic behavior, making it an excellent UV absorber for sensors and filters.

PHYSICA B-CONDENSED MATTER (2021)

Add to Collection

Article Physics, Multidisciplinary

Structural, electronics and optical properties of sodium based fluoroperovskites NaXF3 (X = Ca, Mg, Sr and Zn): First principles calculations

Mohammad Reda Kabli et al.

Summary: A theoretical study was conducted on the electronic, optical, and structural properties of sodium-based cubic fluoro-perovskite NaXF3 compounds, revealing stable cubic structures and distinctive electronic band structures. NaZnF3 was found to be a semiconductor, while NaCaF3, NaMgF3, and NaSrF3 exhibited insulating behavior. The wide energy transparency of the hypothetical dielectric function suggests potential applications in optoelectronics for absorbing ultraviolet light.

PHYSICS LETTERS A (2021)

Add to Collection

Article Physics, Condensed Matter

Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications: First-principles calculations

I. Bouziani et al.

Summary: Based on density functional theory, the theoretical study shows that SiGeC4 nanosheet in pentagonal structure is energetically stable with semiconductor properties, high absorption and low reflectivity, making it a strong absorber layer candidate for next generation photovoltaic devices.

SUPERLATTICES AND MICROSTRUCTURES (2021)

Add to Collection

Article Materials Science, Multidisciplinary

Phase transition and thermoelectric properties of cubic KNbO3 under pressure: DFT approach

Muhammad Yaseen et al.

Summary: In this study, the influence of pressure on the electronic, thermoelectric, and optical properties of cubic KNbO3 was investigated using density functional theory. The results show that the band gap and optical characteristics of KNbO3 change with pressure, and it also exhibits potential applications in thermoelectric performance.

JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T (2021)

Add to Collection

Article Energy & Fuels

Influence of N-vacancy on the electronic and optical properties of bulk GaN from first-principles investigations

Yong Pan

Summary: This study investigates the influence of N-vacancy on the bulk GaN using first-principles calculations, revealing that N-vacancy is thermodynamically stable in bulk GaN and induces metallic behavior. The presence of N-vacancy enhances the electronic jump of GaN and leads to increased optical adsorption in the visible light region.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2021)

Add to Collection

Article Chemistry, Physical

Electronic, mechanical, optical and photocatalytic properties of perovskite RbSr2Nb3O10 compound

M. N. H. Liton et al.

Summary: The study investigated the material properties of RbSr2Nb3O10 using DFT calculations, revealing its mechanical stability, semiconductor characteristics with an indirect bandgap, and better electrical conductivity compared to other conventional semiconductors. The material's strong oxidation ability, suitable band edge potential, and directional optical properties suggest its potential for applications in photocatalytic water splitting and pollutant degradation.

JOURNAL OF ALLOYS AND COMPOUNDS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Effect of hydrostatic compression on physical properties of Li2TmSi3 (Tm = Ir, Pt, Rh, Os) with ground-state optical features

M. A. Alam et al.

Summary: The study investigated the effects of hydrostatic compression on various properties of ternary silicides Li2TmSi3, revealing changes in structural, elastic, electronic, thermal, and thermodynamic characteristics under pressure. The compounds exhibited mechanical stability and increased elastic anisotropy under pressure, with varying levels of hardness and brittleness under different conditions.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2021)

Add to Collection

Article Engineering, Geological

A New Perspective on the Brittle-Ductile Transition of Rocks

G. Walton

Summary: This study presents a new perspective on rock brittleness by studying the confining stress at the brittle-ductile transition. It derives an equation to predict this confining stress and identifies three key material properties associated with material brittleness. Existing assumptions regarding material brittleness in rock mechanics literature are discussed, along with a preliminary analysis of the influences of fluid saturation and true triaxial loading conditions.

ROCK MECHANICS AND ROCK ENGINEERING (2021)

Add to Collection

Article Physics, Condensed Matter

First-principles calculations to investigate structural, electronic and optical properties of Na based fluoroperovskites NaXF3 (X= Sr, Zn)

Jalil Ur Rehman et al.

Summary: The theoretical study investigates the properties of sodium-based cubic fluoro-perovskite NaXF3 (where X = Sr, Zn) using density functional theory (DFT) and finds that both compounds are stable with cubic structure. NaSrF3 has a direct band gap, while NaZnF3 has an indirect band gap. Both materials are insulators at 0 K and semiconductors at high temperatures, with a broad energy transparency range.

SOLID STATE COMMUNICATIONS (2021)

Add to Collection

Article Chemistry, Physical

Investigation of the Structural, Electronic and Mechanical Properties of Type-VIII Ba8Si46 Clathrate under High-Pressure through First-Principles

Nassim Ahmed Mahammedi et al.

SILICON (2020)

Add to Collection

Article Physics, Condensed Matter

Electronic structure, magnetism and elastic properties of Inverse Perovskite Carbide: A first principles study

Shakeel Ahmad Khandy et al.

PHYSICA B-CONDENSED MATTER (2020)

Add to Collection

Review Chemistry, Physical

Recent Advances in Niobium-Based Materials for Photocatalytic Solar Fuel Production

Barbara Nascimento Nunes et al.

CATALYSTS (2020)

Add to Collection

Review Biotechnology & Applied Microbiology

A review on photocatalytic remediation of environmental pollutants and H2 production through water splitting: A sustainable approach

Kaleem Ahmad et al.

ENVIRONMENTAL TECHNOLOGY & INNOVATION (2020)

Add to Collection

Article Chemistry, Physical

Ab initio approach to the elastic, electronic, and optical properties of MoTe2 topological Weyl semimetal

B. Rahman Rano et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2020)

Add to Collection

Article Engineering, Electrical & Electronic

Investigations of structural, electronic and optical properties of YInO3 (Y = Rb, Cs, Fr) perovskite oxides using mBJ approximation for optoelectronic applications: A first principles study

Muhammad Iqbal Hussain et al.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2020)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Effects of pressure on structural, mechanical, and electronic properties of trigonal and monoclinic MgSiO 3

Juan Gao et al.

SOLID STATE SCIENCES (2020)

Add to Collection

Review Chemistry, Physical

Perovskite Oxide Based Materials for Energy and Environment-Oriented Photocatalysis

Ashish Kumar et al.

ACS CATALYSIS (2020)

Add to Collection

Article Materials Science, Multidisciplinary

Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe2O4: a first-principles study

Hamada H. Kora et al.

MATERIALS RESEARCH EXPRESS (2020)

Add to Collection

Article Materials Science, Multidisciplinary

Comprehensive first-principles calculations on physical properties of ScV2Ga4 and ZrV2Ga4 in comparison with superconducting HfV2Ga4

Mirza H. K. Rubel et al.

MATERIALS TODAY COMMUNICATIONS (2020)

Add to Collection

Review Materials Science, Coatings & Films

tert-butoxides as precursors for atomic layer deposition of alkali metal containing thin films

Henrik H. Sonsteby et al.

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A (2020)

Add to Collection

Review Nanoscience & Nanotechnology

Niobium-based oxide anodes toward fast and safe energy storage: a review

H. Ding et al.

MATERIALS TODAY NANO (2020)

Add to Collection

Article Chemistry, Physical

First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W2CoB2 Ternary Borides

Tong Zhang et al.

MATERIALS (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Study of ferromagnetism, spin-polarization, thermoelectrics and thermodynamics of layered perovskite Ba2FeMnO6 under pressure and temperature

Saveer Ahmad Khandy et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2019)

Add to Collection

Article Chemistry, Physical

Boosting electrochemical water splitting via ternary NiMoCo hybrid nanowire arrays

Kailong Hu et al.

JOURNAL OF MATERIALS CHEMISTRY A (2019)

Add to Collection

Review Engineering, Chemical

Fabrication and Photocatalytic Applications of Perovskite Materials with Special Emphasis on Alkali-Metal-Based Niobates and Tantalates

Tokeer Ahmad et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2018)

Add to Collection

Article Physics, Multidisciplinary

Pressure-dependent mechanical and thermodynamic properties of newly discovered cubic Na2He

Md. Zahidur Rahaman et al.

CHINESE JOURNAL OF PHYSICS (2018)

Add to Collection

Article Materials Science, Multidisciplinary

Computation of physical properties of ferroelectric RbNbO3 under pressure

Mehmet Erzen et al.

FERROELECTRICS (2018)

Add to Collection

Article Materials Science, Multidisciplinary

High-throughput density functional calculations to optimize properties and interfacial chemistry of piezoelectric materials

Jordan A. Barr et al.

PHYSICAL REVIEW MATERIALS (2018)

Add to Collection

Article Materials Science, Multidisciplinary

Changes in cell parameters and improvement in photocatalytic activity of KNbO3 and NaNbO3 crystals via polarization

Puhong Wen et al.

MATERIALS & DESIGN (2018)

Add to Collection

Article Materials Science, Multidisciplinary

Unified theory of direct or indirect band-gap nature of conventional semiconductors

Lin-Ding Yuan et al.

PHYSICAL REVIEW B (2018)

Add to Collection

Article Nanoscience & Nanotechnology

The Effects of Li/Nb Ratio on the Preparation and Photocatalytic Performance of Li-Nb-O Compounds

Haifa Zhai et al.

NANOSCALE RESEARCH LETTERS (2017)

Add to Collection

Article Nanoscience & Nanotechnology

The Effects of Li/Nb Ratio on the Preparation and Photocatalytic Performance of Li-Nb-O Compounds

Haifa Zhai et al.

NANOSCALE RESEARCH LETTERS (2017)

Add to Collection

Article Materials Science, Multidisciplinary

A novel pressure variation study on electronic structure, mechanical stability and thermodynamic properties of potassium based fluoroperovskite

Nazia Erum et al.

MATERIALS RESEARCH EXPRESS (2017)

Add to Collection

Article Chemistry, Physical

Hybrid Density Functional Study on Mono- and Codoped NaNbO3 for Visible-Light Photocatalysis

Guang-Zhao Wang et al.

CHEMPHYSCHEM (2016)

Add to Collection

Article Physics, Condensed Matter

Ferroelectric properties of RbNbO3 and RbTaO3

A. I. Lebedev

PHYSICS OF THE SOLID STATE (2015)

Add to Collection

Article Materials Science, Multidisciplinary

Origin of polar distortion in LiNbO3-type ferroelectric metals: Role of A-site instability and short-range interactions

H. J. Xiang

PHYSICAL REVIEW B (2014)

Add to Collection

Article Materials Science, Multidisciplinary

Microscopic theory of hardness and design of novel superhard crystals

Yongjun Tian et al.

INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS (2012)

Add to Collection

Article Materials Science, Multidisciplinary

Structural, photocatalytic, and photophysical properties of perovskite MSnO3 (M = Ca, Sr, and Ba) photocatalysts

Weifeng Zhang et al.

JOURNAL OF MATERIALS RESEARCH (2007)

Add to Collection

Article Physics, Condensed Matter

Full potential calculation of structural, elastic and electronic properties of BaZrO3 and SrZrO3

R Terki et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

Formability of ABO3 perovskites

C Li et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2004)

Add to Collection

© Peeref 2019-2024. All rights reserved.