Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr3 Perovskite Solar Cells
The power conversion efficiency (PCE) of cesium lead halide (CsPbX3, X= l, Br, and Cl)-
based all-inorganic perovskite solar cells (PSCs) is still struggling to compete with …
based all-inorganic perovskite solar cells (PSCs) is still struggling to compete with …
Design Insights into La2NiMnO6-Based Perovskite Solar Cells Employing Different Charge Transport Layers: DFT and SCAPS-1D Frameworks
Nontoxic and inorganic lead-free double perovskite La2NiMnO6 (LNMO) has achieved
tremendous attention as an absorber layer of a solar cell (SC) structure due to its …
tremendous attention as an absorber layer of a solar cell (SC) structure due to its …
Photovoltaic Performance Investigation of Cs3Bi2I9-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks
Cs3Bi2I9 as a solar absorber material is a strong contender for lead-free perovskite solar
cells (PSCs). The presence of bismuth (Bi) in Cs3Bi2I9 leads to the origin of interesting …
cells (PSCs). The presence of bismuth (Bi) in Cs3Bi2I9 leads to the origin of interesting …
First-principles calculations to investigate structural, elastic, electronic, and optical properties of XSrCl3 (X= Li, Na)
The computational analysis of the compounds XSr Cl 3 X= Li and Na is the subject of this
research work. We utilized Density Functional Theory (DFT) to analyze the structural, optical …
research work. We utilized Density Functional Theory (DFT) to analyze the structural, optical …
Regulation and synthesis of metal–organic frameworks through mixed-ligand strategy: A pathway to enhance adsorption of perfluoroalkyl acids
Y Sun, K Quan, J He, J Chen, Z Li, H Qiu - Chemical Engineering Journal, 2024 - Elsevier
Metal-organic frameworks (MOFs) have been regarded as extremely promising adsorbent
materials, with the repetitive coordination assembly of inorganic metal ions and organic …
materials, with the repetitive coordination assembly of inorganic metal ions and organic …
Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach
Triazoles, nitrogen-containing heterocycles, have gained attention for their applications in
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
Computational study of half-metallic behavior, optoelectronic and thermoelectric properties of new XAlN3 (X= K, rb, cs) perovskite materials
In this study, we systematically explored the properties of novel perovskite materials, XAlN 3
(X= K, Rb, and Cs), based on first-principles calculations and semiclassical Boltzmann …
(X= K, Rb, and Cs), based on first-principles calculations and semiclassical Boltzmann …
Electronic Structural, Optical and Elastic Properties of K-Based Lead-Free Perovskites KXF3 (X = Nb, Ti, Zr) via DFT Computational Approach
JY Al-Humaidi, Abdullah, Amina, J Akhtar… - Journal of Inorganic and …, 2024 - Springer
Perovskites are considered emerging materials for use in solar cells and thermoelectric
generators and renewable energy due to their high stability, lack of lead content …
generators and renewable energy due to their high stability, lack of lead content …
Mechanistic Insights into the Direct Deoxygenation of Phenolic Compounds over Novel Heusler Alloy Catalysts
Z Wu, S Ma, S Weng, H Liu, Z **… - ACS Applied Materials & …, 2024 - ACS Publications
The catalytic deoxygenation of phenolic compounds is a crucial step in the valorization of
biomass resources, which can effectively enhance the heating value and stability of primary …
biomass resources, which can effectively enhance the heating value and stability of primary …
In-situ growth transformation and oxygen vacancy synergistic modulation of the electronic structure of NiCo-LDH enables high-performance hybrid supercapacitors
X Chen, Z Zhang, S Zhou, Y Wei, S Han, J Jiang - Applied Energy, 2024 - Elsevier
This article successfully constructs NiCo-LDH nano cages formed by in-situ triggering (IS-
LDH), and synergistically modulates the electronic structure by introducing oxygen …
LDH), and synergistically modulates the electronic structure by introducing oxygen …