title: Half-oxidized phosphorene: band gap and elastic properties modulation.
abstract: Based on a first principles approach, we study structural, electronic and elastic properties, as well as stabilities of all possible half-oxidized phosphorene conformers. Stability analysis reveals that oxygen chemisorption is an exothermic process in the six configurations despite the formation of interstitial oxygen bridges in three of them. Electronic structure calculations show that oxidation induces a band gap modulation ranging between 0.54 and 1.57 eV in the generalized gradient approximation corrected to 1.19 and 2.88 eV using GW. The mechanical response of the conformers is sensitively dependent on direction and indicates that the new derivatives are incompressible materials and one configuration has an auxetic behavior. The present results provide a basis for tailoring the electronic and elastic properties of phosphorene via half oxidation.
authors.affiliation: LPHE, Modeling & Simulations, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco. CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco. ICTP, International Centre for Theoretical Physics, Trieste, Italy.
authors.forename: L B
authors.initials: LB
authors.lastname: Drissi
authors.forename: S
authors.initials: S
authors.lastname: Sadki
authors.forename: K
authors.initials: K
authors.lastname: Sadki