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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Study of Potential Change, Charge Distribution, Voltage Drop, Band Lineup, and Transmission Spectrum of Molecular Break Junction Under Low Bias
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Study of Potential Change, Charge Distribution, Voltage Drop, Band Lineup, and Transmission Spectrum of Molecular Break Junction Under Low Bias

机译：低偏压下分子断裂结的电位变化，电荷分布，电压降，带阵列和透射光谱研究

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摘要

Using density functional theory (OFT), combined with non-equilibrium Green's function(NEGF) method, the :effect of potential change,. charge distribution; voltage drOp, band lineup, and evolution of the transmission spectrum under small applied bias for a memantine-functionalized gold nanogap device for DNA detection have been studied in this report. We have investigated the potential perturbation and charge distribution introduced by - the electrodes and the nucleobases separately, which helps. to understand the development.of the potential profile throughout the moleoular break junction and the effect on the transmission spectrum. 'The presence of electrodes is found to modify the energy levels and hand lineup of the device. We have also investigated the local density of states to understand the contact- and: nucleobase-modified charge distributions in the molecular states. The electronic:Wave functions for the HOMO transmission peak at various applied voltages are also examined to understand the physics behind the evolution of the transmission peaks. The potential drop and the charge distribution at 1 V were analyzed for the extended molecular-region,, and the potential drop was found to be almost, uniform. The current voltage and the differential conductance characteristics for both the nucleobases of cytosine and adenine indicate that the device:will operate normally up to a maximum bias of 1 V. Beyond this voltage, the resonant peaks will become very broad) and they will start to overlap. with each,other (from other nucleobases), in addition to the transmission peaks becoming weak.
机译：使用密度泛函理论（OFT），结合非平衡绿色的功能（NegF）方法，潜在变化的影响，。电荷分配;在本报告中，研究了在小型施加的金纳米纳米盖装置的小施加偏压下进行透射谱的电压降，带阵列和演化。我们研究了由电极和核碱基引入的潜在扰动和电荷分布，这有助于。要了解潜在的概况，整个Moleal破裂结和对传输光谱的影响。 “发现电极的存在来修改设备的能量水平和手阵列。我们还研究了各种局部密度，以了解分子状态中的接触和：核碱基改性电荷分布。电子：各种施加电压下的同性变速峰值的波函数也被检查以了解传输峰的演变背后的物理。分析延长分子区域的潜在下降和1V的电荷分布，发现潜在的液滴几乎是均匀的。胞嘧啶和腺嘌呤核碱基的电流电压和差分电导特性表明该装置：将正常运行到1 V的最大偏差。超出该电压，谐振峰将变得非常广泛），它们将开始重叠。除了每个（来自其他核碱基），除了传输峰变弱。

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