DFT-PBE band gap correction using machine learning with a reduced set of features
In the density functional theory (DFT), it is well-known that the generalized gradient
approximation (GGA) underestimates the energy gap. One of the commonly used GGA …
approximation (GGA) underestimates the energy gap. One of the commonly used GGA …
1D p-type molecular-based coordination polymer semiconductor with ultrahigh mobility
C Yu, X Zhu, K Li, GE Wang, G Xu - Science Bulletin, 2024 - Elsevier
Abstract One-dimensional (1D) semiconductor nanostructures exhibit exceptional
performance in mitigating short-channel effects and ensuring low power consumption …
performance in mitigating short-channel effects and ensuring low power consumption …
Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT
S Ahmad, S Azam, MA Hasham, M Jameel… - Chemical Physics, 2025 - Elsevier
We studied the electronic and optical properties of pure and Eu-doped CdSe phosphor
materials using the first-principles calculation method, which is a feature of Density …
materials using the first-principles calculation method, which is a feature of Density …
Automated Workflow for Accurate High-Throughput GW Calculations
L Varrassi, F Ellinger, E Flage-Larsen… - arXiv preprint arXiv …, 2024 - arxiv.org
The GW approximation represents the state-of-the-art ab-initio method for computing excited-
state properties. Its execution requires control over a larger number of (often interdependent) …
state properties. Its execution requires control over a larger number of (often interdependent) …
Probing high pseudo-capacitance behaviour in bismuth tetratitanate (BTeT) for energy storage premises: a first-principles approach and experimental analysis
R Kalaiselvan, M Infant Shyam Kumar - Journal of Materials Science …, 2024 - Springer
Abstract Bismuth tetratitanate Bi 2 Ti 4 O 11 (BTeT) was drawn by sintering and investigated
through several characterization techniques. An analysis utilizing powder X-ray diffraction …
through several characterization techniques. An analysis utilizing powder X-ray diffraction …
[HTML][HTML] Data-driven strategy for bandgap database construction of perovskites and the potential segregation study
Light-induced segregation limits the practical application of mixed halide perovskites in solar
cells. Herein, halide segregation is evaluated by a data-driven approach with constructing a …
cells. Herein, halide segregation is evaluated by a data-driven approach with constructing a …