Edge-doping effects on the electronic and magnetic properties of zigzag GERMANIUM SELENIDE (cas 12065-10-0) nanoribbon

Add time:07/28/2019    Source:sciencedirect.com

Based on first-principles calculations, we studied the effect of phosphorus atoms substitutional doping at the edges of one dimensional zigzag GERMANIUM SELENIDE (cas 12065-10-0) nanoribbon (ZGeSeNR). The formation energies of all the doping configurations are found lower than that of pristine ZGeSeNR, which implies the thermodynamic stability. After doping, it is found that charge is preferred to be transferred from germanium atoms to phosphorus atoms and selenide atoms, respectively. We also found that the doping by even number phosphorus atoms at the edges of ZGeSeNR tunes its ferro-magnetic metallic property to semiconductor. Moreover, the substitutional doping of phosphorus atom at the selenide sites of ZGeSeNR makes the configuration exhibits half-metallic property. The ferromagnetic state can be remained with the odd-number phosphorus atoms substitution at the edges of ZGeSeNR. However, the transition from ferromagnetic state to nonmagnetic state is found by the doping of even-number phosphorus atoms at its edges.

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