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Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets
Using density functional theory (DFT), we have explored the structural, electronic, magnetic and optical properties of two-dimensional 3d-transition metal (TM)-embedded graphitic carbon nitrideExpand
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Density functional theoretical investigation of the aromatic nature of BN substituted benzene and four ring polyaromatic hydrocarbons.
We have studied the topological and local aromaticity of BN-substituted benzene, pyrene, chrysene, triphenylene and tetracene molecules. The nucleus-independent chemical shielding (NICS), harmonicExpand
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Transition Metal Embedded Two-Dimensional C3N4–Graphene Nanocomposite: A Multifunctional Material
The lack of intrinsic spin polarization in graphene as well as in its several composites limits their usage as suitable spintronic material. Using long-range dispersion corrected density functionalExpand
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Mixed A-Cation Perovskites for Solar Cells: Atomic-Scale Insights Into Structural Distortion, Hydrogen Bonding and Electronic Properties
Hybrid lead halide perovskites containing a mixture of A-site cations such as the formamidinium (CH(NH2)2+, FA) and the smaller cesium (Cs+) cations have attracted considerable interest due to theirExpand
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Photocatalytic Activity of g-C3N4 Quantum Dots in Visible Light: Effect of Physicochemical Modifications
Graphitic C3N4 (g-C3N4), a newly emerging layered semiconductor, has shown its promising performance for use as a photocatalyst in the hydrogen evolution reaction and as an active layer of solarExpand
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Phase Behavior and Polymorphism of Formamidinium Lead Iodide
A greater understanding of the structure–property relationships of hybrid perovskites for solar cells is crucial for enhancing their performance. The low-temperature phases of formamidinium leadExpand
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Lead-Free Perovskite Semiconductors Based on Germanium–Tin Solid Solutions: Structural and Optoelectronic Properties
Solar cells and optoelectronics based on lead halide perovskites are generating considerable interest but face challenges with the use of toxic lead. In this study, we fabricate and characterizeExpand
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Spin-State Switching of Manganese Porphyrin by Conformational Modification
Controlled spin-state switching in small molecules is of great interest for recent molecular spintronic and spin-caloritronic applications. The 3d transition metal incorporated porphyrin moleculesExpand
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Partial cation substitution reduces iodide ion transport in lead iodide perovskite solar cells
Halide perovskite solar cells containing a mixture of A-site cations are attracting considerable interest due to their improved stability and high power conversion efficiencies. Ionic transport isExpand
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Good Vibrations: Locking of Octahedral Tilting in Mixed-Cation Iodide Perovskites for Solar Cells
Metal halide perovskite solar cells have rapidly emerged as leading contenders in photovoltaic technology. Compositions with a mixture of cation species on the A-site show the best performance andExpand
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