First-principles study on the electronic and magnetic properties of P edge-doped armchair germanium selenide nanoribbon

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By using first-principles calculations, we performed the study on the structural stability, electronic and magnetic properties of phosphorus (P) edge-doped armchair germanium selenide nanoribbon (AGeSeNR). Our calculated results show that the doped configurations have remarkable thermodynamic stability due to their lower formation energy, which is mainly attributed to the significant charge transfer from the Ge atoms to the P atoms and from the P atoms to the Se atoms. For AGeSeNR doped with an odd-number of P atoms, all doped configurations have metallic properties. Moreover, the magnetic state can change from nonmagnetic (NM) state to ferromagnetic (FM). However, for armchair germanium selenide nanoribbons doped with an even-number of P atoms, the configurations are those of a NM semi-conductor, a FM metal, and an anti-ferromagnetic (AFM) semi-conductor depending on the position and the concentration of impurities. All these significant findings prove that P atoms doping gives AGeSeNR the possibility to modify its electronic and magnetic properties.