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A DFT investigation of lead-free TlSnX 3 (X= Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices
In the present study, the Density Functional Theory (DFT) was employed to computationally
investigate the potential application of newly developed lead-free perovskites with the …
investigate the potential application of newly developed lead-free perovskites with the …
Probing the opto-electronic, phonon spectrum, and thermoelectric properties of lead-free fluoride perovskites A2GeSnF6 (A = K, Rb, Cs) for energy harvesting …
D Abdullah, DC Gupta - Scientific Reports, 2024 - nature.com
The present work employs density functional theory to explore the structural, optoelectronic,
and thermoelectric attributes of the halide-based double perovskite A2GeSnF6 (A= K, Rb …
and thermoelectric attributes of the halide-based double perovskite A2GeSnF6 (A= K, Rb …
[HTML][HTML] TlBX3 (B= Ge, Sn; X= Cl, Br, I): Promising non-toxic metal halide perovskites for scalable and affordable optoelectronics
Inorganic, non-toxic metal halide perovskites are the benchmark for optoelectronic device
commercialization. Due to their significant importance, the density functional theory-based …
commercialization. Due to their significant importance, the density functional theory-based …
Physical properties of the XScH3 (X: Ca, and Mg) perovskite hydrides and their hydrogen storage applications
We conducted a comprehensive investigation into the structural, mechanical, electronic,
magnetic, thermodynamic, optical, and hydrogen storage properties of the novel XScH 3 (X …
magnetic, thermodynamic, optical, and hydrogen storage properties of the novel XScH 3 (X …
A comprehensive DFT analysis of the physical, optoelectronic and thermoelectric attributes of Ba2lnNbO6 double perovskites for eco-friendly technologies
Within the framework of density functional theory (DFT), as executed in WIEN2k as well as
semi-classical Boltzmann transport theory, we reported structural, electronic, elastic, optical …
semi-classical Boltzmann transport theory, we reported structural, electronic, elastic, optical …
First-principles calculations to investigate structural, elastic, mechanical, electronic and optical characteristics of RbSrX3 (X= Cl, Br)
The inorganic cubic perovskites RbSr Cl 3 and RbSr Br 3 have been studied for structural,
phonon, elastic, mechanical, electronic and optical properties using first principles …
phonon, elastic, mechanical, electronic and optical properties using first principles …
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z= Cl, Br) for energy harvesting applications
Herein, a comprehensive investigation of the structural, mechanical, optoelectronic, and
thermoelectric features of K 2 YCuZ 6 (Z= Cl, Br) is presented concerning their potential …
thermoelectric features of K 2 YCuZ 6 (Z= Cl, Br) is presented concerning their potential …
Study of excitonic effects, 3D-elastic, optoelectronic and thermoelectric properties of new inorganic double perovskites CsKAgSbX6 (X = Cl, Br) for solar cell …
Novel halide double perovskites CsKAgSbX6 (X= Cl, Br) have been theoretically
investigated in the current study to determine their optoelectronic, elastic, and thermoelectric …
investigated in the current study to determine their optoelectronic, elastic, and thermoelectric …
Novel KXBr3 (X= Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: a DFT investigation of mechanical and optoelectronic properties
The present study proposes novel KXBr 3 (X= Ca, Sr, Ba) perovskites as promising materials
for applications in various optoelectronic devices. The structural, mechanical and …
for applications in various optoelectronic devices. The structural, mechanical and …
Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: a DFT investigation
In this study, we have proposed novel vacancy-ordered double perovskites, CsRbGeCl 6
and CsRbGeBr 6, and conducted computational analyses to investigate their mechanical …
and CsRbGeBr 6, and conducted computational analyses to investigate their mechanical …