Lead-Free Double Perovskites Rb2TlSbX6 (X=Cl, Br, and I) As an Emerging Aspirant for Solar Cells and Green Energy Applications

Solar Energy, Год журнала: 2024, Номер 279, С. 112844 - 112844

Опубликована: Авг. 9, 2024

Язык: Английский

---

Exploring pressure-driven semiconducting to metallic phase transition in lead-free InGeX3 (X=F, Cl) perovskites with tunable optoelectronic and mechanical properties via DFT

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 417083 - 417083

Опубликована: Март 1, 2025

Язык: Английский

---

Unveiling the Potential of GaPbI3 Perovskite: Structural, Mechanical, and Optoelectronic Insights for Next-Generation Solar Cells

Materials Today Communications, Год журнала: 2025, Номер unknown, С. 111490 - 111490

Опубликована: Янв. 1, 2025

Язык: Английский

---

A DFT Investigation of Structural, Electronic, Optical, and Mechanical Properties of Lead‐Free Novel InGeX₃ (X = Cl, Br, and I) Perovskites for Potential Applications in Multijunctional Solar Cells

Energy Science & Engineering, Год журнала: 2025, Номер unknown

Опубликована: Март 21, 2025

ABSTRACT Conducting an inquiry into the structural, mechanical, electrical, and optical aspects of Ge‐based InGeX 3 (Cl, Br, I) halide perovskites using density functional theory approach is main objective this study. The investigation reveals that substituting bigger halogen atoms (Br with smaller (Cl) enhances structural stability compound. largest values lattice constant unit cell volumes are found for InGeI Formation energy born criteria also calculated, which comprehend compounds as chemically mechanically stable. Elastic constants, mechanical properties, anisotropy behavior analyzed. explicitly demonstrates InGeCl has superior ductility, machinability, hardness well. nature all our studied been discussed visualized through three‐dimensional contour maps. Employing GGA‐PBE HSE06 functional, band gap each perovskite determined. In compounds, a direct was observed at high symmetrical point, R . properties perovskites, including dielectric function, absorption coefficient, conductivity, reflectivity, refractive index, extinction have Overall, results conclude preferred material choice effective performance in multijunctional solar cells optoelectronic devices.

Язык: Английский

---

Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX₃ (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation

Advanced Theory and Simulations, Год журнала: 2024, Номер 7(7)

Опубликована: Май 23, 2024

Abstract In this study, the pressure‐induced structural, electronic, and optical properties of lead‐free inorganic Ge‐based perovskite materials NaGeX 3 (X = F, Cl, Br, I) through density functional theory (DFT) simulations conducted are explored with CASTEP. This research is driven by identifying a tunable bandgap that both efficient non‐toxic for solar cell applications. The under consideration found to be mechanically thermodynamically stable, as per Born stability criteria formation energy calculations. band structure analysis indicates these compounds exhibit semiconducting behavior bandgap. Under ambient conditions, Ge─X Na─X bonds display covalent ionic characteristics, respectively. Substituting halogens from F I increases lattice parameters more nature bond. Concurrently, narrows, transitioning indirect (F) direct (Cl, I). At same time, static dielectric constant rises, absorption conductivity significantly enhanced redshift in spectrum. application tensile stress (positive pressure) bandgap, whereas constant, absorption, conductivity, reflectivity decrease. Conversely, compressive (negative induces opposite effect. Pressure‐induced variations highlight potential impact next‐generation cells’ development, offering pathway sustainable solutions.

Язык: Английский

---

Pressure-induced structural, electronic, optical, and mechanical properties of lead-free GaGeX3 (X = Cl, Br and, I) perovskites: First-principles calculation

Heliyon, Год журнала: 2024, Номер 10(15), С. e34824 - e34824

Опубликована: Июль 18, 2024

Язык: Английский

---

Indirect to Direct Band Gap Transition of ABI3 (A = Rb, Cs; B = Ca, Sr) Perovskites under Hydrostatic Pressure for Photovoltaic and Optoelectronic Applications: A DFT Study

Physica B Condensed Matter, Год журнала: 2024, Номер unknown, С. 416538 - 416538

Опубликована: Сен. 1, 2024

Язык: Английский

---

Tuning the optoelectronic, mechanical, and thermodynamic properties of lead-free Mg3NF3 perovskite with tunable strain through DFT study

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 416879 - 416879

Опубликована: Янв. 1, 2025

Язык: Английский

---

DFT Investigations of Non‐Toxic Perovskites RbZnX₃ (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Suitable Optoelectronic Applications

International Journal of Quantum Chemistry, Год журнала: 2025, Номер 125(4)

Опубликована: Фев. 10, 2025

ABSTRACT Comparative exploration of structural, population analysis, mechanical, electronic, optical, and magnetic properties a zinc‐based single, non‐toxic, inorganic halide‐based novel perovskite compound RbZnX 3 (X = F, Cl, Br) without applying pressure by using GGA‐PBE functional within the CASTEP code. Systematic investigations show mechanically stable with lattice parameters unit cell 4.25, 5.01, 5.50 Å, indirect bandgaps 3.637, 1.387, 0.103 eV for RbZnF , RbZnCl RbZnBr respectively. Band gap data shows that is semiconductor in nature, can be an ideal photovoltaic material. From CDD all three perovskites combination metallic ionic bonding. Computed optical ensure this beneficial PES EUV‐based applications, like‐ anti‐reflection surface coating optoelectronics like solar cells, it promising element radiation shielding, spectroscopy, biotech fields, as well high absorption infrared sectors. High reflectivity makes them suitable Mechanical these studied elements' ductility, machinability, anisotropy. Absorption diminish where energy loss maximum. For being diamagnetic, superconductors, electromagnetic materials testing Moreover, study focuses on various applications possibilities compound. Materials are found ductile has excellent shear bulk modulus. exhibits more significant fracture plastic deformation resistance than . Moderate elasticity, flexibility, strength make applications. The phonon calculation indicates dynamic stability, whereas instability been observed An increase Debye temperature correlates improved elastic modulus, elevated sound velocity, higher melting temperature. heat capacity at ( T < θ D ) dispersion or entropy.

Язык: Английский

---

Tuning band gap and improving optoelectronic properties of lead-free halide perovskites FrMI3 (M= Ge, Sn) under hydrostatic pressure

Solid State Communications, Год журнала: 2024, Номер 396, С. 115759 - 115759

Опубликована: Ноя. 15, 2024

Язык: Английский

---