Abstract
We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund’s rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes.PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a
Highlights
Two-dimensional (2D) materials, graphene and silicene, are currently the subject of intense theoretical and experimental research especially for their novel electronic device applications [1, 2]
We focus on substitutional 3d transition metal (TM) impurities in black and blue phosphorenes to investigate their dilute magnetic characters and halfmetal properties
Using first-principles density functional theory (DFT) calculations, we study the structural, electronic, and magnetic properties of substitutional 3d TM impurities in black and blue phosphorenes
Summary
Two-dimensional (2D) materials, graphene and silicene, are currently the subject of intense theoretical and experimental research especially for their novel electronic device applications [1, 2]. The nanostructures of graphene and silicene such as nanoribbons, nanotubes, Yu et al Nanoscale Research Letters (2016) 11:77 same stability as black phosphorene at room temperature, and its band gap is larger than black phosphorene [15]. These good electronic properties of black and blue phosphorene nanosheets can be useful for the development of future nanoelectronic devices, spintronics, and related applications [16,17,18,19,20,21,22,23]. The integration between 2D semiconductors and magnetic data storage enables the development of two-dimensional spintronic devices such as spin valve, spin-based transistors, non-volatile magnetoresistive memories, and even magnetically enhanced optoelectronics devices
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