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首页> 外文期刊>ACS Omega >Transport Properties of Hydrogenated Cubic Boron Nitride Nanofilms with Gold Electrodes from Density Functional Theory
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Transport Properties of Hydrogenated Cubic Boron Nitride Nanofilms with Gold Electrodes from Density Functional Theory

机译：基于密度泛函理论的氢化金纳米立方氮化硼纳米膜的输运性质

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摘要

The electrical transport properties of a four-layered hydrogen-terminated cubic boron nitride sub-nanometer film in contact with gold electrodes are investigated via density functional calculations. The sample exhibits asymmetric metallic surfaces, a fundamental feature that triggers the system to behave like a typical p–n junction diode for voltage bias in the interval ?0.2 ≤ V ≤ 0.2, where a rectification ratio up to 62 is verified. Further, in the wider region ?0.3 ≤ V ≤ 0.3, negative differential resistance with a peak-to-valley ratio of 10 is observed. The qualitative behavior of the I –V characteristics is described in terms of the hydrogenated cBN film equilibrium electronic structure. Such a film shows metallic surfaces due to surface electronic states at a fraction of eV above and below the Fermi level of the N–H terminated and B–H terminated surfaces, respectively, with a wide bulk-band gap characteristic of BN materials. Such a mechanism is supported by transmission coefficient calculations, with the Landauer–Büttiker formula governing the I–V characteristics.
机译：通过密度泛函计算研究了四层氢封端的立方氮化硼亚纳米膜与金电极的电输运性能。样品呈现出不对称的金属表面，这是一个基本特征，可触发系统像典型的p–n结二极管那样在≤0.2≤iV≤0.2的间隔内进行电压偏置，其中整流比高达62已验证。另外，在α0.3≤iV≤0.3的较宽区域中，观察到峰谷比为10的负的差动电阻。用氢化的cBN膜平衡电子结构来描述I i -V特性的定性行为。这样的薄膜显示出金属表面，这是由于表面电子态造成的，分别为NH端和BH端表面的费米能级以上和以下的eV分数，具有BN材料的宽禁带宽度。这种机制得到了传输系数计算的支持，Landauer-Büttiker公式决定了I-V特性。

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