Berlin 2018 – scientific programme
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O: Fachverband Oberflächenphysik
O 36: 2D materials beyond graphene: TMDCs, silicene and relatives I
O 36.1: Talk
Tuesday, March 13, 2018, 14:00–14:15, MA 043
Tuning the electronic and magnetic properties of monolayer phosphorene by doping and strain — •Juliana Morbec1, Gul Rahman2, and Peter Kratzer1 — 1Faculty of Physics, University of Duisburg-Essen, 47057 Duisburg, Germany — 2Department of Physics, Quaid-i-Azam University, 45320 Islamabad, Pakistan
Phosphorene is an intriguing two-dimensional material with potential for a variety of applications. Its anisotropic optical and electronic properties combined with high carrier mobilities have attracted increasing attention in the past few years. Moreover, its superior mechanical flexibility has opened the possibility of tuning its electronic and magnetic properties by applying strain. Using first-principles calculations we investigate the interplay between defects, doping and strain on the electronic and magnetic properties of monolayer phosphorene. We find that (i) compressive strain can reduce the band gap of pristine phosphorene and induce a semiconductor-to-metal transition; and (ii) tensile strain can reduce the formation energy of magnetic single vacancies and lead to the stabilization of these defects. Our results also show that carbon-doping induces magnetism and a semiconductor-to-metallic transition; compressive biaxial strain has been found to suppress the magnetism whereas tensile strain opens the band gap and leads to an increase in the magnetic moment. Our findings suggest that doping and applying strain are important methods to tune the electronic and magnetic properties of monolayer phosphorene.