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随着集成电路制备对尺寸要求的逐步提高, 电子器件的微型化研究受到越来越多科学家的青睐. 本研究通过采用密度泛函理论结合非平衡格林函数的方法, 系统地研究了卤素等元素边缘修饰对α-2-石墨炔的电子能带结构及其器件的电子输运特性的调控作用. 从能带结构研究发现, 在反铁磁组态下多种元素掺杂都使得α-2-石墨炔表现出独特的半导体属性. 特别是, 采用氧元素边缘修饰的α-2-石墨炔周期性结构在费米能级附近展现出较为复杂的结构特性. 此外, 电子器件研究表明氟(F)、氯(Cl)、氧(O)、氢氧根(OH)元素掺杂调控下器件展示出明显的负微分电阻效应(NDR)和自旋过滤效应. 有趣的是, 研究发现外加电压为–0.4 V时自旋平行配置下器件的自旋过滤效率高达84%. 本文通过进一步分析其传输路径、透射谱与局域态密度来阐释NDR效应与自旋过滤效应的产生机理, 为理解α-2-石墨炔在电子输运中的独特行为提供充分的理论依据. 该研究将在新型逻辑器件、集成电路、微纳电子机器等热点领域的研究中发挥明显的应用价值.With the gradual increase in size requirements for integrated circuit fabrication, the research on the miniaturization of electronic device is increasingly favored by more and more scientists. In this work, the edge modifications of the electronic band structure of α-2-graphyne and electronic transport characteristics of its devices are systematically investigated by employing the density functional theory combined with non-equilibrium Green's functions. The research results of the band structures doped with halogens or oxygenated group show that when the various elements are doped into the antiferromagnetic configuration of α-2-graphyne, the materials exhibit unique semiconductor properties. In particular, the periodic structure of α-2-graphyne with the O-doping exhibits relatively complex band structures near the Fermi level. It can be found that the electronic devices doped with F, Cl, O, OH show obvious negative differential resistance (NDR) and spin filtering effects. Among them, the NDR effect of the device with O doping (M4) shows particularly significant feature, and its peak-to-valley ratio in the antiparallel case is as high as 136. However, the peak-to-valley ratio reaches 128 in the antiferromagnetism configuration. In addition, the intrinsic physical mechanism of the NDR effect is further dissected by calculating the transmission spectra and local densities of states in the parallel case and antiparallel case. At the same time, the spin filtering efficiency of the device reaches a value as high as 84% at an applied voltage of -0.4 V in the parallel case and 79% at -1.6 V in the antiparallel case. By analyzing the electron transport paths of the M4, the intrinsic mechanism of the spin-filtering properties can be clearly understood for the devices based on the α-2-graphyne nanotibbons. This research has significant application value in the hot research t areas such as novel logic devices, integrated circuits, and micro/nano-electronic machines.
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Keywords:
- α-2-graphyne /
- first principles /
- edge modification /
- negative differential resistance effect /
- spin filtering effect
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图 1 (a)—(e) M1—M5为α-2-GY边缘碳原子分别被H, F, Cl, O, OH边缘钝化的结构模型图. 右侧灰色、白色、绿色、深绿色、红色圆点分别代表C, H, F, Cl, O等元素, 坐标轴指示了周期性元胞的取向
Fig. 1. (a)–(e) M1–M5 show the structural diagrams of α-2-GY with the edge carbon atoms passivated by H, F, Cl, O or OH atoms, respectively. The gray, white, green, olive and red circles on the right part represent the elements of C, H, F, Cl and O, respectively, and the coordinate axes indicate the orientation of the periodic cells.
图 2 在NM下(a)—(e) M1—M5模型的能带结构图(左图)与态密度(density of states, DOS)分布图(右图). 绿色虚线代表费米能级
Fig. 2. Energy band structure diagrams (left) and the distribution on the density of states (DOS) (right) for the (a)–(e) M1–M5 model within the NM state; the green dashed line represents the Fermi energy level.
图 3 在NM态下(a)—(d) M2—M5的PDOS分布图, 能量零点设置为费米能级
Fig. 3. (a)–(d) The distribution on the PDOS for the M2–M5 within the NM state, and the Fermi energy level is set to zero.
图 4 (a)—(e)/(f)—(j) M1—M5模型在FM/AFM构型态下的能带结构图和DOS分布图; 蓝色/红色实线表示自旋向上(SU)/向下(SD)的自旋方向; 绿色虚线指示对应的费米能级
Fig. 4. (a)–(e)/(f)–(j) The energy band structure maps and DOS distributions of the M1–M5 models within the FM/AFM states; the blue/red solid lines indicate the spin-up (SU)/-down (SD) directions; the green dashed lines indicate the corresponding Fermi energy levels.
图 5 M2—M5分别是由F, Cl, O, OH边缘钝化的分子结器件模型图. 器件M2—M5左/右两端的蓝/红色渐变阴影部分分别代表器件的左/右电极, 中间部分为散射区
Fig. 5. M2–M5 are model diagrams of molecular junction devices, which are passivated by F, Cl, O or OH group, respectively. The blue/red gradient shaded portions at left/right sides of M2–M5 represent the left/right leads of the device, and the middle portion is the scattering region.
图 6 该图展示器件(a), (b) M2, (c), (d) M3, (e), (f) M4, (g), (h) M5在P和AP自旋组态下的伏安特性(current-voltage, I-V)曲线; (i), (j)器件M4在FM/AFM磁性配置下的I-V曲线; 蓝色实线/红色虚线分别表示SU/SD自旋方向的电流
Fig. 6. The insets demonstrate the I-V curves of devices (a), (b) M2, (c), (d) M3, (e), (f) M4, and (g), (h) M5 within the P and AP spin grouping state; (i), (j) are the I-V curves of M4 within the FM/AFM magnetic configuration; the blue solid/red dashed lines denote the SU/SD directions, respectively.
图 7 (a), (b)器件M4在P, AP自旋组态下的透射谱分布图, 实线和虚线分别表示DNR效应中峰值和谷值电压对应的透射谱; (c), (d), (e), (f)在P, AP组态下峰值和谷值时的局域态密度分布图; (g), (h)在P组态下峰值/谷值时的能带结构图和透射谱图, 蓝色和红色实线分别表示SU合SD的自旋方向. 全图中蓝色合黄色阴影区域表示对应的偏压窗.
Fig. 7. (a), (b) The transmission spectra of M4 within the P and AP spin configuration, and the solid and dashed lines indicate the transmission spectra corresponding to the peak and valley voltages in the DNR effect; (c), (d), (e), (f) the distributions about the LDOS at peak and valley voltages within the P and AP configurations, respectively; (g), (h) the energy band structures and the transmission spectra of M4 at the peak and valley voltages within P configuration, and blue and red solid lines indicate the SU and SD directions, respectively. The blue and yellow shaded areas on the entire map represent the corresponding bias window.
图 8 (a), (b)器件M2, M4的自旋过滤系数随电压变化的曲线图; (c)/(d), (e)/(f)器件M4在P, AP组态下偏置电压为–0.4, –1.6 V时的SU/SD方向的电子传输路径, 蓝色/红色箭头表示电子从左/右移动到右/左电极的传输方向
Fig. 8. (a), (b) SFE versus voltage for M2 and M4; (c)/(d), (e)/(f) the electron transport paths for M4 in the SU/SD direction within the P, AP configuration at a bias voltage of –0.4, –1.6 V; the blue/red arrows indicate the direction of the electron transport path from left /right lead to the right/left lead.
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