Rahman Mavlanjan, Zhou Ke-Chao, Xia Qing-Lin, Nie Yao-Zhuang, Guo Guang-Hua
State Key Laboratory for Powder Metallurgy, Central South University, Changsha, 410083, China.
Phys Chem Chem Phys. 2017 Sep 27;19(37):25319-25323. doi: 10.1039/c7cp04828a.
We investigate the electronic structures and electronic transport properties of zigzag phosphorene nanoribbons with oxygen-saturated edges (O-zPNRs) by using the spin-polarized density functional theory and the nonequilibrium Green's function method. The results show that the O-zPNR is an antiferromagnetic (AFM) or ferromagnetic (FM) semiconductor with spins localized at two ribbon edges anti-parallel or parallel with each other. The electronic transmission for the single AFM or FM O-zPNR is zero when a bias voltage is applied to the two electrodes made of the same type O-zPNR. Nonzero transmission arises for the AFM-AFM and FM-FM O-zPNR heterojunctions. The transmission spectrum and the electrical current are fully spin polarized for the FM-FM O-zPNR heterojunction. An in-plane transverse electrical field can effectively manipulate the electronic structure and spin-dependent electronic transport. It induces splitting of the spins of the two edges and makes the AFM O-zPNR become a half metal. Moreover, the transverse electrical field gives rise to the transmission spectrum and the spin polarized electrical current for the AFM-AFM O-zPNR heterojunction. The degree of spin polarization can be tuned by the strength of the transverse field.
我们运用自旋极化密度泛函理论和非平衡格林函数方法，研究了具有氧饱和边缘的锯齿形磷烯纳米带（O-zPNRs）的电子结构和电子输运性质。结果表明，O-zPNR是一种反铁磁（AFM）或铁磁（FM）半导体，其自旋定域在两个带边，彼此反平行或平行。当对由相同类型O-zPNR制成的两个电极施加偏置电压时，单个AFM或FM O-zPNR的电子传输为零。AFM-AFM和FM-FM O-zPNR异质结出现非零传输。FM-FM O-zPNR异质结的传输谱和电流完全自旋极化。面内横向电场可以有效地操控电子结构和自旋相关的电子输运。它会引起两个边缘自旋的分裂，使AFM O-zPNR成为半金属。此外，横向电场会导致AFM-AFM O-zPNR异质结的传输谱和自旋极化电流。自旋极化程度可以通过横向场的强度进行调节。
