芘及其掺硅变体的量子输运：DFT-NEGF方法
The Quantum Transport of Pyrene and its Silicon-Dopped Variant: A DFT-NEGF Approach
摘要：
采用密度泛函理论（DFT）结合非平衡格林函数（NEGF）方法，研究了芘分子及其硅掺杂变体在半无限铝纳米链之间的量子电导性质.在0.0 ~+2.0V的偏置电压范围内，以0.1V为步长，在-3.0，0.0和+3.0V的栅电位下进行了电子输运计算。在所考虑的偏置和栅电位下的电流-偏置曲线显示了负微分电阻（NDR）区域。讨论了门极的变化对负阻特性的影响，包括负阻峰的数目、偏置范围和峰值电流的最大值，并讨论了器件作为纳米开关和多纳米开关的潜在应用。给出了透射谱、态密度（DOS）和投影态密度（PDOS），讨论了透射随DOS和PDOS变化的规律，给出了零偏压下量子电导随栅电位的变化规律。
英文摘要：
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green function (NEGF) method. Electronic transport computations have been carried out in the bias voltage range valued from 0.0 to +2.0 V divided by 0.1 V step-sized intervals and under the gate potentials including -3.0, 0.0 and +3.0 V. The Current-bias curves at the considered bias and gates potential show regions with negative differential resistance (NDR). The effects of the variations of the gates on the NDR characteristics including the number of NDR peaks, bias range and current maxima's at the peak have been discussed and the potential applicability of the devices as nano-switches and multi-nanoswitches have been discussed. The transmission spectrum along with the density of states (DOS) and projected DOS (PDOS) have also been presented and transmission variations has been discussed in terms of the DOS and PDOS variations.Quantum conductance at zero bias versus gate potential has been also presented and discussed.
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