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Magnetic semiconductor materials have potential applications in spintronic devices. In this work, some nano-device structures based on the magnetic semiconductor NiBr2 monolayer (NiBr2-ML) are designed, their spin-resolved transport and photoelectric properties are studied by using density functional theory combined with non-equilibrium Green’s function method. The results show that both the NiBr2-ML PN-junction diodes and sub-3 nanometer PIN-junction field-effect transistors (FETs) exhibit the significant rectification and spin filtering effects in either the armchair or the zigzag direction. The gates can obviously tune the electron transmission of the PIN-junction FETs. The current is significantly suppressed with the increase of gate voltage. In addition, NiBr2-ML has a strong response to the blue and green light, thus its phototransistor can generate a strong photocurrent under the irradiation of blue and green light. The research results in this paper reveal the multifunctional characteristics of NiBr2-ML, which provides an important reference for the application of nickel-based dihalides in semiconductor spintronic devices and optoelectronic devices.
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Keywords:
- NiBr2 /
- magnetic material /
- spin polarization /
- spin electron transport
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图 1 NiBr2单层的几何和电子结构 (a) NiBr2单层的顶部和侧面示意图(x轴表示沿锯齿形方向; y轴表示沿扶手椅形方向); (b) 声子能带和声子投影态密度; 自旋(c)向上态和(d)向下态的元素投影电子能带和投影态密度. 费米能级(EF)移到了能量零点位置
Figure 1. Geometric and electronic structures of NiBr2 monolayer (NiBr2-ML): (a) Schematic diagram of the top and side views of NiBr2-ML (x axis refers to the zigzag direction of NiBr2-ML, and y axis indicates its armchair direction); (b) phonon band and projected phonon density of states (Ph-DOS); element-projected band structures and density of states (DOS) for (c) the spin-up and (d) spin-down states. The Fermi level (EF) is shifted to zero.
图 2 Γ点附近的(a)自旋向上和(b)自旋向下的导带和价带的三维(3D)视图及在(c)—(f)第一布里渊区的二维投影图; 颜色卡显示了导带和价带的能量本征值从低(红色)到高(紫色)
Figure 2. Three-dimensional (3D) views of the conduction and valence bands for the (a) spin-up and (b) spin-down states around the Γ point, and (c)–(f) their 2D projections in the first Brillouin zone. The colorbar shows the eigenvalues of bands from low (red) to high (purple).
图 3 NiBr2单层PN结二极管的自旋输运性质 (a) NiBr2单层PN结二极管示意图; (b) Z型NiBr2单层PN结二极管的偏置电压-电流和极化率曲线; (c) Z型NiBr2单层PN结二极管的整流比曲线; (d)—(f) 在0, –0.8和0.8 V偏置电压下的自旋极化透射谱(左侧)和投影局域态密度图(右侧), 其中上图对应自旋向上态, 下图对应自旋向下态. 图(d)中的颜色卡显示了(d)—(f)中的数据从0 (白色)到高(蓝色)
Figure 3. Spin-resolved transport properties of PN-junction diodes of NiBr2-ML: (a) Schematic of the PN-junction diodes of NiBr2-ML. (b) I-V and polarization ratio (PR) curves of Z-type PN-junction diode of NiBr2-ML; (c) rectifying ratio curve of Z-type PN-junction diode of NiBr2-ML; (d)–(f) spin-resolved transmission spectra T(E) and projected local density of states under the biases of 0, –0.8, and 0.8 V, where the top panel and bottom panel correspond to spin-up and spin-down state, respectively. The colorbar shows the data from 0 (white) to high (blue).
图 4 NiBr2单层PN结二极管的器件特性 (a) Z型NiBr2单层PN结二极管的微分电导曲线; (b) 偏压相关的自旋向上和自旋向下态的电子透射谱; (c) –0.8 V偏压时k空间相关的自旋电子透射系数T(E, k). 颜色图显示了从0 (白色)到高(蓝色)的图(b)和(c)数据, 其中上图对应自旋向上态, 下图对应自旋向下态
Figure 4. Device properties of the PN-junction diodes of NiBr2-ML: (a) Difference conductance curves of Z-type PN-junction diodes of NiBr2-ML; (b) bias-dependent transmission spectra for the spin-up and spin-down states; (c) k-dependent transmission coefficients T(E, k) at –0.8 V. The colormap shows the T(E, k) from 0 (white) to high (blue). Top and bottom panel in (b) and (c) correspond to spin-up and spin-down state, respectively.
图 5 Z型NiBr2单层PIN结场效应晶体管在不同栅压下的输运特性 (a)—(c) 0, 1和2 V栅极电压下自旋向上和自旋向下的偏置电流和自旋极化率曲线; (d)—(f) 在0, 1和2 V栅极电压下的自旋极化透射谱和投影局域态密度图, 其中上图对应自旋向上态, 下图对应自旋向下态; (g) NiBr2单层PIN结场效应晶体管示意图
Figure 5. Transport properties of Z-type NiBr2-ML PIN-junction field-effect transistors (FET) under different gate voltages: (a)–(c) I-V and polarization ratio curves under the gate voltages of 0, 1, and 2 V, respectively; (d)–(f) spin-resolved transmission spectra T(E) and projected local density of states under the biases of 0, 1, and 2 V, where top and bottom panel correspond to spin-up and spin-down state, respectively; (g) schematic of the NiBr2-ML FET.
图 7 NiBr2单层的光电特性 (a) NiBr2单层的光电导率, 七彩光谱背景色为可见光区; (b) NiBr2单层的PIN结光电晶体管示意图; (c) Z型NiBr2单层的PIN结光电晶体管在0 V偏压(无电源)下的自旋光电流密度; (d) 0 V偏压时不同栅极电压下的Z型NiBr2单层的PIN结光电晶体管光电流谱. IR, VR, UR分别指红外区、可见光区、紫外区
Figure 7. Photoelectric properties of the NiBr2-ML: (a) Optical-conductivity of NiBr2-ML, where the embedded spectrum pattern displays the visible region; (b) schematic of the PIN-junction phototransistor of NiBr2-ML; (c) spin-resolved photocurrent density of the Z-type PIN-junction phototransistor of NiBr2-ML under zero bias (without power); (d) gate-dependent photocurrent spectra of the Z-type phototransistor of NiBr2-ML under zero bias. IR, VR, and UR refer to the infrared, visible, and ultraviolet region, respectively.
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