Semiconductor electrodes (SCEs) play a decisive role in eg clean energy conversion
technologies but understanding their complex electrochemistry remains an outstanding …

Electronic structure calculations based on density functional theory (DFT) have successfully
predicted numerous ground-state properties of a variety of molecules and materials …

Heterogeneous interfaces are pivotal in numerous nanoscale devices and applications. First-
principles approaches based on quantum mechanics and atomistic structures provide …

We introduce a computational framework (InterMat) to predict band offsets of semiconductor
interfaces using density functional theory (DFT) and graph neural networks (GNN). As a first …

A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …

Tuning the composition in group IV alloys can significantly change their electronic structures,
enabling a broad range of properties for electronic, photonic, and topological applications …

Spin–orbit coupling induces a current density in the ground state, which consequently
requires a generalization for meta-generalized gradient approximations. That is, the …

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors
has been a persistent challenge for density-functional-theory (DFT)-based approaches …

Majorana zero modes are predicted to emerge in semiconductor/superconductor interfaces,
such as InAs/Al. Majorana modes could be utilized for fault tolerant topological qubits …

Abstract Context Two-dimensional (2D) nanoheterostructures of materials, integrating
various phase or materials into a single nanosheet have stimulated large-scale research …