High applicability of two-dimensional phosphorous in Kagome lattice predicted from first-principles calculations

A new semiconducting phase of two-dimensional phosphorous in the Kagome lattice is proposed from first-principles calculations. The band gaps of the monolayer (ML) and bulk Kagome phosphorous (Kagome-P) are 2.00 and 1.11 eV, respectively. The magnitude of the band gap is tunable by applying the in-plane strain and/or changing the number of stacking layers. High optical absorption coefficients at the visible light region are predicted for multilayer Kagome-P, indicating potential applications for solar cell devices. The nearly dispersionless top valence band of the ML Kagome-P with high density of states at the Fermi level leads to superconductivity with Tc of ~9 K under the optimal hole doping concentration. We also propose that the Kagome-P can be fabricated through the manipulation of the substrate-induced strain during the process of the sample growth. Our work demonstrates the high applicability of the Kagome-P in the fields of electronics, photovoltaics, and superconductivity.