DFT insights into bandgap engineering of lead-free LiMCl3 (M = Mg, Be) halide perovskites for optoelectronic device applications

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: Feb. 26, 2025

Abstract In this theoretical analysis, the pressure-dependent structural, electronic, mechanical, and optoelectronic properties of LiMCl 3 (M = Mg, Be) have been calculated using density functional theory within framework GGA PBE hybrid HSE06 functional. At ambient pressure, lattice parameters match well with previously reported values, validating accuracy study. Geometry optimization reveals that under increasing hydrostatic both unit cell volume decrease. Additionally, band structure exhibits notable phenomena over pressure range from 0 to 100 GPa. For LiMgCl compound, bandgap decreases an indirect 4 eV a direct 2.563 eV. Similarly, LiBeCl shows 2.388 0.096 The optical , including absorption coefficient, reflectivity, refractive index, dielectric function, conductivity, throughout study varying conditions. analysis Be, Mg) enhance thereby rendering these materials more suitable for applications. To assess stability compounds, elastic constants were analyzed, indicating ductile anisotropic characteristics different These investigated are use in devices due their favorable physical circumstances.

Language: Английский

---

Comprehensive Investigation of Perovskite Materials for Photocatalytic, Photovoltaic, and Optoelectronic Applications: Recent and Advance Challenges and Goals

Green Energy and Environmental Technology, Journal Year: 2024, Volume and Issue: 3

Published: Aug. 1, 2024

Energy and environment are two of the most important issues our time on a worldwide scale. Photocatalysis is environmentally friendly answer to these issues. Perovskite-based materials have sparked attention due their low cost lack toxicity. Substitutable solar energy semiconductor photocatalytic technologies essential ways reduce or avert global catastrophes concerns. It estimated that over one thousand different such as KGaO 3 RbMg 2 Ti O 10 been tested for potential photocatalysts recently. Among many endeavors, production seen crucial technique using long-term environmental reasons. Many (RbGaO ) previously combined. A photoelectrochemical cell device converts light electricity via reaction. The sun major source power. Clean hydrogen generated by photocatalyst, which removes both inorganic organic contaminants from water. Photocatalysts operate whole spectrum developed result significant advances in this area. various produced so far, single- double-perovskite-based received lot attention.

Language: Английский

---

First principles calculation to investigate the effect of Mn substitution on Cu site in CeCu_3−xMn_xV₄O₁₂ (x = 0, 1, 2 and 3) system

RSC Advances, Journal Year: 2023, Volume and Issue: 13(19), P. 12973 - 12981

Published: Jan. 1, 2023

Structural, electronic, elastic and magnetic properties of CeCu3-x Mn x V4O12 (x = 0, 1, 2 3) system have been carried out through DFT using GGA, GGA+U HF potential. The investigation structural optimization reveals that lattice parameters the understudy is reliable with reported results are increasing substitution due to their greater atomic radii as compare Cu atom. Both cohesive energy enthalpy show CeCu3V4O12 most thermodynamically stable among these compounds. When replaced by in compounds, not only it become semi-metals, but host compound also changes from non-magnetic anti-ferromagnetic electrical resistance provides further credence electronic behavior. Mechanical stability, anisotropy, ductility all demonstrated characteristics Due ductile nature base expected compounds may use for spintronic application cloaking devices.

Language: Английский

---

First Principle Investigations of Cesium Based Cubic CsSiX₃ (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(19)

Published: Sept. 23, 2024

ABSTRACT The use of solar water‐splitting technology is anticipated to reduce the disparity between demand and consumption energy. Herein, CASTEP software used investigate perovskite CsSiX 3 (X = Cl F) materials by applying GGA‐PBE exchange–correlation functional. According structure properties, compounds possess a cubic “pm3m” using space group 221. direct band gaps in are 1.04 1.07 eV, respectively. Measures density states partial (PDOS) being utilized determine degree electron localization several bands. compounds' optical characteristics examined altering their relation dielectric function (DF) scales pertinent peak. our results, mechanical properties show that CsSiCl brittle (0.13, 045) CsSiF ductile (0.32, 2.52) stable with covalent bonds. Compounds modulus elastic constants { B (8.259, 52.375), E (8.110, 55.082), G (18.331, 20.790)} C 11 (13.766, 73.566), 12 (5.506, 41.780), 44 (10.763, 24.052)} found, according properties. Therefore, such can be for photovoltaic light absorption visible spectrum. These offer wide range possible uses sensing conversion because combine effectively.

Language: Английский

---

Computational study of hydrostatic pressure effect on MgSiO3 perovskite oxide for photocatalytic water splitting application

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 93, P. 134 - 146

Published: Nov. 2, 2024

Language: Английский

---

Investigation of semiconductor to metallic transitions of perovskite CsGeCl3 material through induced pressure: a DFT calculation for photovoltaic and optoelectronic applications

Materials for Renewable and Sustainable Energy, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 20, 2024

Abstract First-principle investigations explore materials science for functional purposes. The physical properties of CsGeCl 3 are investigated under pressure in steps 1.0 GPa. CASTEP and GGA-PBE technique is used to understand the characteristics cubic-based crystal structures with space group 221. energy bandgap (BG) exhibited direct semiconductors metallic transition nature at pressures its value decreased from 1.06 0.0 eV. It observed during computations that it maintains cubic phase lattice parameters decreasing 5.33 5.02 Å. A thorough analysis optical shows UV spectrum region corresponds strong peaks properties, a slight shift towards greater energies. Additionally, satisfies Born stability mechanical has an anisotropic (A) due factor (0.529 1.501) unity. ductile indicated by Poisson scale (0.260 0.289) limits Pugh’s ratio (1.751 2.037). If Cauchy (C p ) low, material non-metallic behavior, high pressures, range 1.299 9.961 As result, said suitable photovoltaic optoelectronic activity.

Language: Английский

---

Thermoelectric and Optoelectronic Properties of Rb2LiMoX6 (X = Br, I) Ferromagnets Using Density Functional Theory

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 3, 2024

Language: Английский

---

Study of Ultra-wide bandgap Beryllium based Perovskite ZBeF3 (Z = Na, Rb, Cs) Alloys for Smart Window Applications: A DFT Insights

Computational Condensed Matter, Journal Year: 2024, Volume and Issue: 41, P. e00958 - e00958

Published: Sept. 4, 2024

Language: Английский

---

Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 114889 - 114889

Published: Sept. 1, 2024

Language: Английский

---

Computational insights of double perovskite Na2CaCdH6 hydride alloy for hydrogen storage applications: a DFT investigation

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 23, 2024

Prospective use of perovskite hydride materials in H storage a crucial element clean energy systems has drawn lot attention. The structural, electrical, mechanical, thermodynamic, and qualities Na

Language: Английский

---