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A novel investigation into strain-induced changes in the physical properties and solar cell performances of lead-free Ca3NCl3 perovskite
MFI Buian, MSI Ria, A Ghosh, MA Rahman… - Materials Science in …, 2024 - Elsevier
The first-principle calculations were employed to analyze the structural, thermodynamic,
electronic, optical, and mechanical properties of calcium-based halide perovskites, Ca 3 NCl …
electronic, optical, and mechanical properties of calcium-based halide perovskites, Ca 3 NCl …
Investigating the physical characteristics and photovoltaic performance of inorganic Ba3NCl3 perovskite utilizing DFT and SCAPS-1D simulations
AA Hassan, MSI Ria, A Ghosh, HA Alrafai… - Materials Science and …, 2024 - Elsevier
Lead-free inorganic cubic halide perovskites exhibit outstanding physical properties in solar
technology. Ba 3 NCl 3 emerges as a promising absorber material in solar cells. Utilizing …
technology. Ba 3 NCl 3 emerges as a promising absorber material in solar cells. Utilizing …
First-principles calculations to investigate Mg3XH8 (X= Ca, Sc, Ti, V, Cr, Mn) materials for hydrogen storage
T Tang, Y Tang - International Journal of Hydrogen Energy, 2024 - Elsevier
An ideal hydrogen storage material is a key topic in efficient hydrogen energy utilization. We
have explored several potential hydrogen storage materials Mg 3 XH 8 (X= Ca, Sc, Ti, V, Cr …
have explored several potential hydrogen storage materials Mg 3 XH 8 (X= Ca, Sc, Ti, V, Cr …
Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)
D Abdullah, DC Gupta - Optical and Quantum Electronics, 2023 - Springer
The structural, optical, electronic, and transport properties of A2AgMoBr6 (A= K, Rb, Cs)
have been examined using first-principles calculations in the present study. The measured …
have been examined using first-principles calculations in the present study. The measured …
[HTML][HTML] First-principles calculations to investigate structural, electrical, elastic and optical characteristics of BWF3 (W= S and Si) fluoroperovskites
This work explains the first-principle computational inquiry of physical features of BWF 3 (W=
S and Si) halide-Perovskites compounds. With the aid of the WIEN2K code, our recent …
S and Si) halide-Perovskites compounds. With the aid of the WIEN2K code, our recent …
[HTML][HTML] Computational study of the structural, mechanical, electronic, optical and thermal properties of BaLiX (X= P, As, Sb) perovskites
This study explores the structural, optical, mechanical, electronic, and thermal characteristics
of ionic semiconductor compounds BaLiX (X= P, As, Sb) using Density Functional Theory …
of ionic semiconductor compounds BaLiX (X= P, As, Sb) using Density Functional Theory …
[HTML][HTML] Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X= Ca, Sr)
A comprehensive first-principles investigation of XMn 2 As 2 (X= Ca, Sr) materials using
Density Functional Theory (DFT) have used in this study. Variety of physical attributes …
Density Functional Theory (DFT) have used in this study. Variety of physical attributes …
Search for Efficient Absorber Materials from A2B Binary Compounds: A Comprehensive Computational Modeling Approach
Motivated by the pursuit of environmentally friendly energy, this study explores the intriguing
world of four chalcogenide-based binary compounds Cs 2 Se, Cs 2 Te, Rb 2 Se, and Rb 2 …
world of four chalcogenide-based binary compounds Cs 2 Se, Cs 2 Te, Rb 2 Se, and Rb 2 …
First-principles investigations of Fe-based A 3 BX ceramics with high stiffness and damage tolerance
T Tang, Y Tang - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
In the search for high-stiffness and damage-tolerant materials, Fe-based A3BX carbide and
nitride anti-perovskites were studied using first-principles calculations. These perovskites …
nitride anti-perovskites were studied using first-principles calculations. These perovskites …
[HTML][HTML] DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X= P, Ta) for optoelectronic and photovoltaic …
In this study, we employed density functional theory (DFT) calculations to systematically
characterize the structural, mechanical, electronic, thermal, and optical properties of CsXS₃ …
characterize the structural, mechanical, electronic, thermal, and optical properties of CsXS₃ …