A new layered compound LaOTlF2 is designed and investigated using first-principles calculations in this work. The parent compound is an insulator with an indirect band gap of 2.65 eV. Electron-doping of the parent compound makes the material metallic. In the meantime, several lattice vibrational modes couple strongly to the conduction band, leading to a large electron-phonon coupling constant and conventional superconductivity. The highest superconducting transition temperature Tc is predicted to be approximately 8.6 K with {\lambda} about 1.25 in the optimally doped LaO0.95F0.05TlF2, where {\lambda} is calculated using the Wannier interpolation technique.
@article{arxiv.2112.10687,
title = {Computational design of a new layered superconductor LaOTlF2},
author = {Zhihong Yuan and Jingjing Meng and Rui Liu and Pengyu Zheng and Xiaobo Ma and Guangwei Wang and Tianye Yu and Yiran Peng and Zhiping Yin},
journal= {arXiv preprint arXiv:2112.10687},
year = {2022}
}