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arXiv 1603.08217cond-mat.mes-hall
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具有扩张类石墨烯结构的二维宽带隙II-V半导体

Two-Dimensional Wide-Band-Gap II-V Semiconductors with a Dilated Graphene-like Structure

Xue-Jing Zhang, Bang-Gui Liu

摘要:

自从石墨烯出现以来,二维(2D)材料变得非常有吸引力,并且人们越来越有兴趣探索石墨烯之外的新2D。在这里,通过密度泛函理论(DFT)计算,我们预测的二维宽带隙II-V族半导体材料的M $_3$ X $_2$(M = Zn,Cd和X = N,P,As)具有膨胀的石墨烯样蜂窝结构。其结构特征是V族X原子形成两个X原子平面,对称地横跨中心IIB族M原子平面。2D Zn $_3$ N $_2$、Zn $_3$ P $_2$、和Zn $_3$ As $_2$显示分别具有2.87、3.81和3.55 eV的直接带隙,和2D Cd $_3$ N $_2$,Cd $_3$ P $_2$,和Cd $_3$ As $_2$表现出2.74,3.51,和3.29eV。六种二维材料中的每一种都显示出具有低至$0.03\sim 0.05$ $m_0$的有效载流子(空穴或电子)质量。这些二维材料的结构稳定性和实验实现的可行性已被显示在DFT声子谱和总能量与相关现有的块体材料的比较。在实验方面,在各种有机材料中已经有许多类似的Zn和其他过渡金属的二配位结构,这可以被认为支持我们的DFT预测。因此,这些2D半导体可以丰富2D电子材料家族,并且可能具有实现新型晶体管和光电子器件的有希望的潜力。

英文摘要:

Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap II-V semiconductor materials of M$_3$X$_2$ (M=Zn, Cd and X=N, P, As) with a dilated graphene-like honeycomb structure. The structure features that the group-V X atoms form two X-atomic planes symmetrically astride the centering group-IIB M atomic plane. The 2D Zn$_3$N$_2$, Zn$_3$P$_2$, and Zn$_3$As$_2$ are shown to have direct band gaps of 2.87, 3.81, and 3.55 eV, respectively, and the 2D Cd$_3$N$_2$, Cd$_3$P$_2$, and Cd$_3$As$_2$ exhibit indirect band gaps of 2.74, 3.51, and 3.29 eV, respectively. Each of the six 2D materials is shown to have effective carrier (either hole or electron) masses down to $0.03\sim 0.05$ $m_0$. The structural stability and feasibility of experimental realization of these 2D materials has been shown in terms of DFT phonon spectra and total energy comparison with related existing bulk materials. On the experimental side, there already are many similar two-coordinate structures of Zn and other transition metals in various organic materials, which can be considered to support our DFT prediction. Therefore, these 2D semiconductors can enrich the family of 2D electronic materials and may have promising potential for achieving novel transistors and optoelectronic devices.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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