☆ 4.6 Article

A theoretical exploration of the structural feature, mechanical, and optoelectronic properties of Au-based halide perovskites A2AuIAuIIIX6 (A = Rb, Cs; X = Cl, Br, I)

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

Related references

Note: Only part of the references are listed.

Article Materials Science, Multidisciplinary

A comparative study of the structural, elastic, thermophysical, and optoelectronic properties of CaZn2X 2(X = N, P, As) semiconductors via ab-initio approach

Sajidul Islam et al.

Summary: In this paper, we present detailed calculations of various properties of ternary semiconductors CaZn2X2 (X = N, P, As) based on density functional theory (DFT). The results show good agreement with experimental values and other theoretical findings for lattice parameters and elastic constants. Thermophysical parameters, such as Debye temperature, melting temperature, and heat capacity, are estimated. The compounds exhibit excellent machinability and high Vickers hardness, with Debye temperature being strongly dependent on X. The electronic properties, such as band structures and energy density of states, are also studied, and the compounds are found to have direct or indirect band gaps depending on X. Moreover, the optical properties of these semiconductors, including reflectivity, absorption coefficient, refractive index, and optical conductivity, are thoroughly discussed, showing their potential for optoelectronic applications.

RESULTS IN PHYSICS (2023)

Add to Collection

Article Engineering, Electrical & Electronic

Study of double perovskites In2Ti(Br/I)6 for solar cells, and renewable energy; Alternative of hybrid perovskites

Nouf H. Alotaibi et al.

Summary: This article focuses on the electronic, optoelectronic, and thermo-electric properties of In2TiBr6 and In2TiI6, which have great potential for renewable and clean energy materials. The study reveals their excellent absorption spectra for solar cells and high thermoelectric properties for applications in generators and thermally active optical sensors.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2023)

Add to Collection

Article Chemistry, Physical

High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations

Zhengyang Gao et al.

Summary: In this study, 760 inorganic halide double perovskites were screened based on high-throughput first-principles calculations to find potential non-toxic and high-stability perovskite materials for use in solar cells. The researchers identified 14 optimal and unreported materials with suitable band gaps as alternative options to lead-based photovoltaic absorbers. This theoretical investigation provides guidance for developing novel lead-free perovskite solar cell materials.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Add to Collection

Article Materials Science, Multidisciplinary

Facile strategy to synthesize cesium gold-based bromide perovskites: an integrated experimental and theoretical approach to study temperature-dependent structural and optical properties

Bhawna et al.

Summary: Three all-inorganic perovskite materials, CsAuBr4, CsAuBr3, and Cs2Au2Br6, were developed by systematically adding bromine ions to CsAuCl4. The structures of the compounds change from CsAuBr4 to CsAuBr3 to Cs2Au2Br6 as the concentration of bromine varies. The change in structures is associated with a valence state change of Au3+ to Au2+ to Au1+/3+. The compounds exhibit a variation in optical absorption, with a bandgap changing from 2.3 eV to 1.4 eV, making them suitable for visible light absorption. Cs2Au2Br6 shows sharp absorption edge and high absorption coefficient, indicating low disorders. The stability of CsAuBr4 and Cs2Au2Br6 among the three phases is confirmed. The study provides valuable insights into the properties and synthesis methods of all-inorganic perovskite materials.

JOURNAL OF MATERIALS CHEMISTRY C (2022)

Add to Collection

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)

Add to Collection

Article Engineering, Electrical & Electronic

Structural, elastic, electronic, optical and thermoelectric response of lead-free double perovskite Rb2TlInX6 (X=Cl, I) for energy storage devices: DFT plus SOC investigations

Moeen Ud Din et al.

Summary: The properties of double perovskites Rb2TlInX6 (X = Cl, I) have been simulated using density functional theory, including their structural, elastic, electronic, optical and thermal properties. These compounds exhibit semiconductor nature and have potential applications in thermoelectric devices.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

Add to Collection

Article Engineering, Electrical & Electronic

Study on the structural, electronic and optical properties of double-perovskite halides Cs2AgSbX6 (X=I, Br, Cl) based on first-principles

De-Yuan Hu et al.

Summary: This paper investigates the structural, electronic and optical properties of Cs2AgSbX6 (X = I, Br, Cl) using first-principles calculation. The results demonstrate that these materials possess stability and an ideal band gap range for photoelectric applications. Additionally, Cs2AgSbX6 exhibits smaller effective masses of holes, which is beneficial for improved performance of optoelectronic devices. The exploration of optical characteristics suggests the potential utilization of Cs2AgSbX6 in photovoltaic devices.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

Add to Collection

Article Engineering, Electrical & Electronic

First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: Materials for green technology

Samah Al-Qaisi et al.

Summary: Investigations into stable lead-free double perovskites have revealed that Na2CuMCl6 (M = Bi, Sb) possess excellent optoelectronic performance and stability, indicating high potential for optoelectronic applications. The materials exhibit a small bandgap semiconductor behavior with a figure of merit (ZT) near unity, suggesting effectiveness in thermoelectric technology.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

Add to Collection

Article Engineering, Electrical & Electronic

Tuning of the bandgap of Rb2ScAgX6 (X = Cl, Br, I) double perovskites through halide ion replacement for solar cell applications

Mazia Asghar et al.

Summary: Double perovskite halides, such as Rb2ScAgX6(X = Cl, Br, I), are potential candidates for solar cell and thermoelectric applications due to their non-toxicity and environmental stability. Density functional theory calculations reveal their structural stability and direct band gaps in the visible range, making them suitable for optoelectronic devices. Furthermore, their thermoelectric properties, such as ZT values, highlight their significance in thermoelectric applications.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

Add to Collection

Article Computer Science, Interdisciplinary Applications

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

Vei Wang et al.

Summary: VASPKIT is a command-line program that provides a robust and user-friendly interface for high-throughput analysis of material properties. It consists of pre-and post-processing modules, can run on different platforms, and offers rich functionalities and a user-friendly interface.

COMPUTER PHYSICS COMMUNICATIONS (2021)

Add to Collection

Article Multidisciplinary Sciences

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Sahib Hasan et al.

Summary: This study provides a detailed analysis of the electronic structure, interatomic bonding, optical, and mechanical properties of 99 bulk chalcogenides using first-principles calculations. The chalcogenides are divided into two main groups based on their composition and structure, serving as a valuable database for future theoretical and experimental studies.

SCIENTIFIC REPORTS (2021)

Add to Collection

Article Materials Science, Multidisciplinary

Unusual defect properties in multivalent perovskite Cs2Au2I6: A first-principles study

Pan Zhang et al.

Summary: This study investigates the unusual defect properties in the double halide perovskite Cs2Au2I6 using first-principles calculation methods. The unique defect properties, including the coexistence of shallow and deep defect transition energy levels and the absence of octahedral cation antisites, are attributed to the multivalence effect of Au and strong covalent bonding between Au and I. Based on these defect properties, two possible applications of Cs2Au2I6 are proposed, showing its potential in photodetectors and as an n-type photovoltaic absorber.

PHYSICAL REVIEW MATERIALS (2021)

Add to Collection

Article Physics, Multidisciplinary

Insights on electronic structures, elastic features and optical properties of mixed-valence double perovskites Cs2Au2X6 (X=F, Cl, Br, I)

Xue Du et al.

PHYSICS LETTERS A (2020)

Add to Collection

Article Physics, Applied

Optoelectronic Properties and Defect Physics of Lead-free Photovoltaic Absorbers Cs2AuIAuIIIX6(X = I, Br)

Jiban Kangsabanik et al.

PHYSICAL REVIEW APPLIED (2020)

Add to Collection

Article Chemistry, Physical

Design of Multifunctional Quinternary Metal-Halide Perovskite Compounds Based on Cation-Anion Co-Ordering

Yang Huang et al.

CHEMISTRY OF MATERIALS (2020)

Add to Collection

Article Materials Science, Multidisciplinary

Theoretical Design for the Non-Toxic and Earth-Abundant Perovskite Solar Cell Absorber Materials

Chunbao Feng et al.

FRONTIERS IN MATERIALS (2020)

Add to Collection

Article Chemistry, Physical

Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites

Beata Bajorowicz et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Stabilizing the black phase of cesium lead halide inorganic perovskite for efficient solar cells

Qiufeng Ye et al.

SCIENCE CHINA-CHEMISTRY (2019)

Add to Collection

Article Chemistry, Physical

Bandgap alignment of α-CsPbI3 perovskites with synergistically enhanced stability and optical performance via B-site minor doping

Zhi Fang et al.

NANO ENERGY (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Energetics, Structures, and Phase Transitions of Cubic and Orthorhombic Cesium Lead Iodide (CsPbI3) Polymorphs

Bin Wang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Add to Collection

Article Chemistry, Physical

Perovskites with a Twist: Strong In1+ Off-Centering in the Mixed-Valent CsInX3 (X = Cl, Br)

Kyle M. McCall et al.

CHEMISTRY OF MATERIALS (2019)

Add to Collection

Article Physics, Applied

Theoretical study on electronic and optical properties of mixed valence perovskite Cs2Au2X6 (X = Cl, Br, I)

Shugo Suzuki et al.

JAPANESE JOURNAL OF APPLIED PHYSICS (2019)

Add to Collection

Article Multidisciplinary Sciences

CsPb(IxBr1-x)3 solar cells

Xue Jia et al.

SCIENCE BULLETIN (2019)

Add to Collection

Article Chemistry, Multidisciplinary

The Dawn of Lead-Free Perovskite Solar Cell: Highly Stable Double Perovskite Cs2AgBiBr6 Film

Cuncun Wu et al.

ADVANCED SCIENCE (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Mixed Valence Perovskite Cs2Au2I6: A Potential Material for Thin-Film Pb-Free Photovoltaic Cells with Ultrahigh Efficiency

Lamjed Debbichi et al.

ADVANCED MATERIALS (2018)

Add to Collection

Article Chemistry, Physical

High-Quality Cs2AgBiBr6 Double Perovskite Film for Lead-Free Inverted Planar Heterojunction Solar Cells with 2.2% Efficiency

Weiyin Gao et al.

CHEMPHYSCHEM (2018)

Add to Collection

Article Chemistry, Physical

Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-Phase CsPbl3 by Theory and Experiment

Rebecca J. Sutton et al.

ACS ENERGY LETTERS (2018)

Add to Collection

Article Chemistry, Physical

Stabilization of alpha-CsPbI3 in Ambient Room Temperature Conditions by Incorporating Eu into CsPbI3

Ajay Kumar Jena et al.

CHEMISTRY OF MATERIALS (2018)

Add to Collection

Article Materials Science, Multidisciplinary

Two-dimensional optical excitations in the mixed-valence Cs2Au2I6 fully inorganic double perovskite

Giacomo Giorgi et al.

JOURNAL OF MATERIALS CHEMISTRY C (2018)

Add to Collection

Article Chemistry, Physical

Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites

Weiwei Meng et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

Rohit Prasanna et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Add to Collection

Article Materials Science, Multidisciplinary

Elastic and thermodynamic properties of new (Zr3-xTix)AlC2 MAX-phase solid solutions

M. A. Hadi et al.

COMPUTATIONAL MATERIALS SCIENCE (2017)

Add to Collection

Article Chemistry, Multidisciplinary

A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications

Adam H. Slavney et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Add to Collection

Article Chemistry, Physical

First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

Marnik Bercx et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Add to Collection

Article Materials Science, Multidisciplinary

Hexagonal rare-earth manganites as promising photovoltaics and light polarizers

Xin Huang et al.

PHYSICAL REVIEW B (2015)

Add to Collection

Article Nanoscience & Nanotechnology

First principles phonon calculations in materials science

Atsushi Togo et al.

SCRIPTA MATERIALIA (2015)

Add to Collection

Article Nanoscience & Nanotechnology

Mechanical properties of hybrid organic-inorganic CH3NH3BX3 (B = Sn, Pb; X = Br, I) perovskites for solar cell absorbers

Jing Feng

APL MATERIALS (2014)

Add to Collection

Article Chemistry, Physical

Synthesis and Properties of Charge-Ordered Thallium Halide Perovskites, CsTl+0.5Tl3+0.5X3 (X = F or Cl): Theoretical Precursors for Superconductivity?

M. Retuerto et al.

CHEMISTRY OF MATERIALS (2013)

Add to Collection

Article Crystallography

Single crystal growth by self-flux method of the mixed valence gold halides Cs2[AuIX2][AuIIIX4] (X=Br,I)

Scott C. Riggs et al.

JOURNAL OF CRYSTAL GROWTH (2012)

Add to Collection

Article Physics, Multidisciplinary

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

Liping Yu et al.

PHYSICAL REVIEW LETTERS (2012)

Add to Collection

Article Chemistry, Multidisciplinary

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2011)

Add to Collection

Article Chemistry, Multidisciplinary

Formability of ABX3 (X = F, Cl, Br, I) halide perovskites

Chonghea Li et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2008)

Add to Collection

Article Materials Science, Multidisciplinary

Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles

Zhi-jian Wu et al.

PHYSICAL REVIEW B (2007)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Single crystal X-ray diffraction study of a mixed-valence gold compound, Cs2AuIAuIIICl6 under high pressures up to 18 GPa:: Pressure-induced phase transition coupled with gold valence transition

Nobuyuki Matsushita et al.

JOURNAL OF SOLID STATE CHEMISTRY (2007)

Add to Collection

Article Chemistry, Physical

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Crystallography

Pressure- and photo-induced phase transition in mixed-valence gold complexes

XJ Liu et al.

PHASE TRANSITIONS (2001)

Add to Collection

Article Chemistry, Multidisciplinary

Gold valence transition and phase diagram in the mixed-valence complexes, M2[AuIX2][AuIIIX4] (M = Rb, Cs; X = Cl, Br, and I)

N Kojima

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2000)

Add to Collection

Article Materials Science, Multidisciplinary

Photoinduced phase transition in a mixed-valence gold complex

XJ Liu et al.

PHYSICAL REVIEW B (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.