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4 papers · 2 filters
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
Danny Broberg, Bharat Medasani, Nils Zimmermann +4
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion an…
Oxidation-assisted graphene heteroepitaxy on copper foil
Nicolas Reckinger, Xiaohui Tang, Frédéric Joucken +6
We propose an innovative, easy-to-implement approach to synthesize large-area singlecrystalline graphene sheets by chemical vapor deposition on copper foil. This method doubly take…
Influence of the "second gap" on the transparency-conductivity compromise in transparent conducting oxides: an ab initio study
Viet-Anh Ha, David Waroquiers, Gian-Marco Rignanese +1
Transparent conducting oxides (TCOs) are essential to many technologies. These materials are doped (\emph{n}- or \emph{p}-type) oxides with a large enough band gap (ideally 3~eV…
Efficient On-the-Fly Interpolation Technique for Bethe-Salpeter Calculations of Optical Spectra
Yannick Gillet, Matteo Giantomassi, Xavier Gonze
The Bethe-Salpeter formalism represents the most accurate method available nowadays for computing neutral excitation energies and optical spectra of crystalline systems from first…