Ab initio electronic transport study of two-dimensional......

Two-dimensional silicon carbide (2d-SiC) is a viable material for next generation electronics due to its moderate, direct bandgap with huge potential. In particular, its potential for p-n junctions is yet to be explored. In this paper, three types of 2d-SiC-based p-n junctions with different doping configuration are modeled. The doping configurations refer to partially replacing carbon with boron or nitrogen atoms along the zigzag or armchair direction, respectively. By employing density functional theory, we calculate the transport properties of the SiC based p-n junctions and obtain negative differential resistance and high rectification ratio. We also find that the junction along the zigzag direction with lower doping density exhibits optimized rectification performance. Our study suggests that 2d-SiC is a promising candidate as a material platform for future nano-devices.

由于二维碳化硅的窄的、直接的带隙，它对于下一代电子器件来说是一种可行的、有巨大潜力的材料。特别是，它在应用于PN结中的潜力并没有没开发。本文模拟了三种基于二维碳化硅的PN结，它们的不同之处在于有不同的掺杂结构。这里的掺杂结构指的是沿着zigzag或者armchair方向相应地用硼或氮原子部分地替换碳原子。通过应用密度泛函理论，计算了基于碳化硅的PN结的输运性质，并且得到了负的微分电阻和高的整流比。发现沿zigzag方向有较低掺杂密度的结展现了最优化的整流特性。研究表明二维碳化硅作为未来纳米器件的材料平台，是一个很有前景的候选。

通信作者：徐杨，浙江大学，Email：[e-mail]

Cite this article：Hanming Zhou, Xiao Lin, Hongwei Guo, Shisheng Lin, Yiwei Sun and Yang Xu. Ab initio electronic transport study of two-dimensional silicon carbide-based p-n junctions. Journal of Semiconductors, 2017, 38(3): 033002

Fig. 5. (a) The electron density distribution of PN-Z_low at zero bias voltage with atomic charge unit (e/ų). (b) The induced electron density of PN-Z_low at various bias voltages. The density plane corresponds to one unit cell, where V is the volume of the unit cell. The zero-bias electron density is subtracted.

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