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, Год журнала: 2024, Номер 13(6), С. 064004 - 064004

Опубликована: Июнь 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

Язык: Английский

Tuning band gap and enhancing optoelectronic performance of Fr-based perovskite FrBF3 (B = Ge, Sn) under pressure DOI
Aslam Hossain, Mahmudul Hasan,

Maruf Al Yeamin

и другие.

Optical and Quantum Electronics, Год журнала: 2025, Номер 57(3)

Опубликована: Фев. 18, 2025

Язык: Английский

Процитировано

2
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 DOI Creative Commons
Md. Amran Sarker,

Md Mehedi Hasan,

Sharmin Akhter Luna

и другие.

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

Процитировано

2
Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study DOI
Lakhdar Benahmedi, Besbes Anissa, Djelti Radouan

и другие.

Optical and Quantum Electronics, Год журнала: 2023, Номер 56(3)

Опубликована: Дек. 29, 2023

Язык: Английский

Процитировано

19
Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties DOI
Redi Kristian Pingak, Zakarias Seba Ngara, Albert Zicko Johannes

и другие.

Computational Condensed Matter, Год журнала: 2024, Номер 40, С. e00928 - e00928

Опубликована: Июнь 18, 2024

Язык: Английский

Процитировано

9
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, Год журнала: 2024, Номер 13(6), С. 064004 - 064004

Опубликована: Июнь 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

Язык: Английский

Процитировано

9