First-Principles Calculations of Novel Lead-Free X2GeSnI6 (X = Rb, Cs) Double Perovskite Compounds for Optoelectronic and Energy Exploitations
We investigate the structural, optoelectronic, and thermoelectric properties of halide double
perovskite X2GeSnI6 (X= Rb, Cs) compounds employing the full potential linearized …
perovskite X2GeSnI6 (X= Rb, Cs) compounds employing the full potential linearized …
First-principles investigations on the structural, optoelectronic, mechanical and transport properties of new stable lead-free double perovskites Cs2BB′ I6 (B= Ag/Rb …
Lead-free perovskite halides offer a promising alternative due to the successful replacement
of lead-based perovskites in various applications. Density functional theory simulations have …
of lead-based perovskites in various applications. Density functional theory simulations have …
[HTML][HTML] Probing direct bandgap of double perovskites Rb2LiTlX6 (X= Cl, Br) and optoelectronic characteristics for Solar cell applications: DFT calculations
M Manzoor, MW Iqbal, M Imran, NA Noor… - Journal of Materials …, 2022 - Elsevier
A fascinating novelclass of double perovskites materials with interesting optoelectronic and
transport features have been discovered. In the current study, optoelectronics and the …
transport features have been discovered. In the current study, optoelectronics and the …
A Comprehensive DFT exploration of physical characteristics of halide double perovskites Na2AgGa (Cl/Br) 6: environment-friendly alternatives for renewable energy …
This work elucidates the comprehensive exploration of the stability, electronic aspects, and
photovoltaic response and ability to utilize thermal energy of Na 2 AgGa (Cl/Br) 6. The cubic …
photovoltaic response and ability to utilize thermal energy of Na 2 AgGa (Cl/Br) 6. The cubic …
[HTML][HTML] Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X= Cl …
MH Ali, H Khatun, MSS Khan, S Roy, S Roy, R Hossain… - Hybrid Advances, 2023 - Elsevier
Perovskites are presently being considered as a feasible choice for hole-transport materials
in photovoltaic devices. One material that stands out among the options is Cs 2 SiX 6, where …
in photovoltaic devices. One material that stands out among the options is Cs 2 SiX 6, where …
First-principles investigation of Rb2NaXCl6 (X= In, Tl) compounds for energy harvesting applications
A Masoud, S Sarfraz, M Yaseen, SA Aldaghfag… - Journal of Physics and …, 2025 - Elsevier
Lead free halide double perovskites (HDPs) have attracted significant interest of the
scientific community owing to their better stability, low cost, and eco-friendly nature, and high …
scientific community owing to their better stability, low cost, and eco-friendly nature, and high …
First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells …
Initially, density approximations and generalised gradient approximations (GGA) functional
of DFT were executed to determine the electronic structure where the non-local functionals …
of DFT were executed to determine the electronic structure where the non-local functionals …
A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb2TlInBr6 for Renewable Energy Applications
Metal halide perovskites have gained prominence in optoelectronics recently, thanks to their
unique optical and electrical properties, along with their adaptable morphologies. The …
unique optical and electrical properties, along with their adaptable morphologies. The …
Exploring the structural properties and the optoelectronic features of RbPbX3 (X= Cl, F) perovskite crystals for solar cells solicitations: Showcasing the DFT predictions.
A comprehensive study of the structural, optical, and electronic properties of RbPbX 3
(where X is Cl or F) perovskite crystals is reported herein. The calculations of the different …
(where X is Cl or F) perovskite crystals is reported herein. The calculations of the different …
A study on pseudo-potential effect, electronic structure, aquatic toxicity, and optical properties of perovskites solar cell of Cs2NiCl6, Cs2NiBr6, and Cs2PtBr6: Through …
The main impediment to practical application is the toxicity of lead ions in halide perovskite
absorbing materials. Computing tools based on density functional theory (DFT) were used to …
absorbing materials. Computing tools based on density functional theory (DFT) were used to …