First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr3 (A = K, Rb, Cs) DOI
Danish Abdullah, Dinesh C. Gupta

ECS Journal of Solid State Science and Technology, Journal Year: 2024, Volume and Issue: 13(6), P. 064004 - 064004

Published: June 3, 2024

We deployed density functional theory to assess the structural, electronic, elastic, and optical properties of ASiBr 3 (A = K, Rb, Cs). KSiBr , RbSiBr CsSiBr band structure profiles suggest they are semiconductors with direct gaps 0.34, 0.36, 0.39 eV, respectively. The material’s dynamic stability is evidenced by formation energies acquired negative values (−2.35, −2.18, −2.08 for Cs respectively). Mechanical characteristics elastic constants measured compound’s mechanical ductile character, which was assessed calculating Poissons ratio (>0.25) Pugh’s (>1.75). research also explores properties, including dielectric function, refractive index, reflectivity, conductivity, absorption coefficient, extinction coefficient spectrum. findings highlight possible applications these materials in semiconductor industry modern electronic gadgets. assessment reveals that have strong making compounds best prospects usage solar cells. CsSiBr3’s lower gap renders it superior choice light-emitting diode (LED) cell applications. Our may provide a complete understanding experimentalists pursue additional leveraging LEDs, photodetectors, or

Language: Английский

Investigation of heavy thallium perovskites TlGeX (X = Cl, Br and I) for optoelectronic and thermoelectric applications: A DFT study DOI
Soukaina Bouhmaidi, Md Borhan Uddin, Redi Kristian Pingak

et al.

Materials Today Communications, Journal Year: 2023, Volume and Issue: 37, P. 107025 - 107025

Published: Sept. 4, 2023

Language: Английский

Citations

70
A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices DOI Creative Commons
Redi Kristian Pingak, Soukaina Bouhmaidi, A. Harbi

et al.

RSC Advances, Journal Year: 2023, Volume and Issue: 13(48), P. 33875 - 33886

Published: Jan. 1, 2023

In the present study, Density Functional Theory (DFT) was employed to computationally investigate potential application of newly developed lead-free perovskites with formula TlSnX

Language: Английский

Citations

56
Exploring the influence of pressure-induced semiconductor-to-metal transition on the physical properties of cubic perovskites FrXCl3 (X = Ge and Sn) DOI Creative Commons
Asif Hosen, Md. Rasidul Islam,

Shahriar Haque Badhan

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(7), P. e27581 - e27581

Published: March 17, 2024

Even though lead halide perovskites have outstanding physiochemical properties and improved power conversion efficiency, most of these compounds threaten their future commercialization because instability highly toxic nature. Thus, it is preferable to use stable alternative elements rather than make environmentally friendly perovskite material that will comparable optical electronic those constructed from Pb-based perovskites. However, devices lead-free typically display a lower efficiency. Applying hydrostatic pressure could be deemed an effective method alter the physical compounds. This not only improves performance in application but also reveals significant correlations between structure properties. work uses DFT investigate structural, electronic, optical, elastic non-toxic, francium-based FrXCl3 (X = Ge, Sn) at different levels pressures vary 0 10 GPa. The estimated structural parameter's strong correlation with data earlier studies ensures accuracy current findings. Pressure causes Fr−Cl Ge (Sn)–Cl bonds shorten become stronger. property calculations demonstrated both are direct band-gap semiconductors. leads linear reduction band gap (semiconducting metallic state) raises density states around Fermi level by forcing valence electrons upward, indicating optoelectronic device's can tuned improved. values dielectric constant, absorptivity reflectivity showed increasing tendency pressure. As applied increases, absorption spectra show redshift. These findings suggested compound becomes more appropriate for usage applications under Furthermore, our examination mechanical indicates FrGeCl3 FrSnCl3 exhibit mechanically stability, ductility. Interestingly, we observe increase ductility as rise.

Language: Английский

Citations

32
First-principle analysis of optical and thermoelectric properties in alkaline-based perovskite compounds AInCl3 (A = K, Rb) DOI
Debidatta Behera, Tesfaye Abebe Geleta, Isam Allaoui

et al.

The European Physical Journal Plus, Journal Year: 2024, Volume and Issue: 139(2)

Published: Feb. 4, 2024

Language: Английский

Citations

29
First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X = Cl, Br and I) for optoelectronic and thermoelectric applications DOI
Soukaina Bouhmaidi, A. Harbi, Redi Kristian Pingak

et al.

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1227, P. 114251 - 114251

Published: July 17, 2023

Language: Английский

Citations

39
Investigation of the structural, electronic, mechanical, and optical properties of NaXCl3 (X = Be, Mg) using density functional theory DOI Creative Commons

Aiman Jehan,

Mudasser Husain, Vineet Tirth

et al.

RSC Advances, Journal Year: 2023, Volume and Issue: 13(41), P. 28395 - 28406

Published: Jan. 1, 2023

In our pursuit of enhancing material performance, focus is centered on the investigation sodium-based halide perovskites, specifically NaXCl3 (where X = Be & Mg). We are utilizing first-principles methods based density functional theory (DFT) to delve into these materials' properties and potential improvements. This executed using WIEN2K code, aiming uncover a deeper understanding enhancements. this study, we utilize Full Potential Linear Augmented Plane Wave (FP-LAPW) approach analyze structural, mechanical, electronic, optical cubic perovskite materials (X Be, employ Birch-Murnaghan fitting curve assess structural stability compounds, in each case, compound demonstrates its optimal or ground state. The existence real frequencies serves as confirmation phonon for both compounds. To determine elastic characteristics, IRelast Package used. involves calculating constants, which that compounds have anisotropic, ductile demonstrate mechanical stability. investigate electronic by analyzing states band structure. Both exhibit an indirect gap energy 4.15 eV NaBeCl3 4.16 NaMgCl3. total partial gain insight contributions different Furthermore, including dielectric function, absorption coefficient, refractive index, reflectivity, investigated across spectrum ranging from 0 15 eV. These findings can offer comprehensive development advanced devices with improved efficiency enhanced capabilities. they capacity inspire experimental researchers further field subsequent explorations.

Language: Английский

Citations

37
Lead-free perovskites InSnX3(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties DOI Creative Commons
Redi Kristian Pingak, A. Harbi, M. Moutaabbid

et al.

Materials Research Express, Journal Year: 2023, Volume and Issue: 10(9), P. 095507 - 095507

Published: Sept. 1, 2023

Abstract This study aims to explore for the first time mechanical, electronic, optical and thermoelectric properties of cubic lead-free perovskites InSnBr 3 InSnI investigate their potential applications in solar cell devices. Additionally, previously examined InSnCl perovskite is also included. The were determined using first-principles calculation based on well-known Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) functional implemented Quantum Espresso package. One most important findings was that bandgaps compounds decrease undergo an indirect-to-direct bandgap transition when Cl replaced by Br I. indicates are more suitable applications. energies , 0.59 eV (R→X), 0.44 (R→R), 0.24 respectively. improved band gaps HSE06 2.35 eV, 2.13 2.01 respective perovskites. materials found possess chemical, thermodynamic stability as well ductile behaviour. Furthermore, exhibit remarkable properties, including high absorption coefficients relatively small reflectivity. calculated indicated electrical conductivity reasonable figure merit values, making them promising candidates application

Language: Английский

Citations

33
First principle investigation of tungsten based cubic oxide perovskite materials for superconducting applications: A DFT study DOI
Muhammad Khuram Shahzad, Shoukat Hussain, Muhammad Umair Farooq

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2023, Volume and Issue: 186, P. 111813 - 111813

Published: Nov. 30, 2023

Language: Английский

Citations

32
First-principles calculations to investigate optoelectronic, thermoelectric and elastic properties of novel lead-free halide perovskites CsRbPtX6 (X = Cl, Br and I) compounds for solar cells applications DOI
A. Harbi, Soukaina Bouhmaidi, Redi Kristian Pingak

et al.

Physica B Condensed Matter, Journal Year: 2023, Volume and Issue: 668, P. 415242 - 415242

Published: Aug. 18, 2023

Language: Английский

Citations

31
Comprehensive prediction of lead-free mixed-valence Cs2AgIAuIIIX6 (X = Cl, Br, I) halide double perovskites for high-efficiency photovoltaics DOI
Diwen Liu,

Wenqing Yang,

Ying Luo

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1315, P. 138883 - 138883

Published: June 5, 2024

Language: Английский

Citations

17