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堆叠和磁场对偏压三层 BP 和 BN 的电导率和热容的联合影响。

Combined effect of stacking and magnetic field on the electrical conductivity and heat capacity of biased trilayer BP and BN.

机构信息

Physics Department, Malayer University, Malayer, Iran.

出版信息

J Mol Graph Model. 2023 Jun;121:108372. doi: 10.1016/j.jmgm.2022.108372. Epub 2022 Nov 11.

Abstract

In this paper, the Kubo-Greenwood formula based on the tight-binding model is used to investigate the effects of the bias voltage and magnetic field on the electrical conductivity and heat capacity of the trilayer BP and BN with energy-stable stacking structures. The results show that electronic and thermal properties of the selected structures can be significantly modified by external fields. The position and intensity of DOS peaks and the band gap of selected structures are affected by the external fields. When external fields increases above critical value, the band gap decreases to zero and semiconductor-metallic transition occurs. The results show that the thermal properties of the BP and BN structures are zero in TZ temperature region and increase by temperature above TZ. The increasing rate for thermal properties depends on the stacking configuration and changes with the bias voltage and magnetic field. In the presence of the stronger field, the TZ region decreases below 100 K. Compared to the BP structures, the BN types with larger band gap has smaller electrical conductivity which can be increased in order to 3L-BP by applying the stronger magnetic field or bias voltage. These results are interesting for the future development of nanoelectronic devices.

摘要

本文基于紧束缚模型的 Kubo-Greenwood 公式,研究了偏压和磁场对具有能量稳定堆叠结构的三层 BP 和 BN 的电导率和热容的影响。结果表明,外场可以显著改变所选结构的电子和热性质。外场会影响 DOS 峰的位置和强度以及所选结构的能带隙。当外场增加到超过临界值时,带隙减小到零,发生半导体-金属转变。结果表明,BP 和 BN 结构的热性质在 TZ 温度区域为零,并随温度升高而增加。热性质的增长率取决于堆叠配置,并随偏压和磁场而变化。在更强的场存在下,TZ 区域在 100 K 以下减小。与 BP 结构相比,带隙较大的 BN 类型具有较小的电导率,通过施加更强的磁场或偏压可以将其增加到 3L-BP。这些结果对于未来纳米电子器件的发展具有重要意义。

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