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中国物理学会期刊

二维SiP2同素异构体结构预测及其电子性质的第一性原理研究

CSTR: 32037.14.aps.71.20220853

First-principles study of structure prediction and electronic properties of two-dimensional SiP2 allotropes

CSTR: 32037.14.aps.71.20220853
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  • 本文通过基于群论和图论的晶体结构随机预测方法(RG2), 搜索发现了3种新型二维SiP2同素异构体结构α-SiP2, β-SiP2, γ-SiP2, 并采用基于密度泛函理论的第一性原理方法研究了它们的稳定性和电子性质. 结果表明, 3种新型SiP2结构在热力学、动力学及机械力学方面均具有良好稳定性. 它们的电子结构具有满足光催化要求的带隙值, 且带隙可通过施加应变进行有效调制. 这使得3种新型SiP2异构体有望应用于纳米级光催化剂的设计与制作. 研究还发现, 3种新型二维SiP2同素异构体均具有较好的压电性质, 其中α-SiP2和β-SiP2异构体的压电系数大于h-BN, 且可与MoS2相比拟. 这些新型结构将有望被应用于制备纳米机电设备以实现微纳尺度的机-电转换和电-机传感与控制.

     

    Since the successful preparation of single-layer graphene in 2004, the two-dimensional (2D) materials have received widespread attention. Driven by this research upsurge, many kinds of 2D compound materials with different properties have been discovered one after another, and some of these 2D materials have a variety of allotropes, showing more abundant properties. Our computational studies focus on searching for new stable 2D SiP2 allotropes, and studying their binding energy, phonon dispersions, electronic band structures, strain-dependent bandgap modulation behaviors, piezoelectric properties, etc. In this paper, three novel 2D SiP2 allotrope structures, i.e. α-SiP2, β-SiP2, and γ-SiP2, are found by the random prediction method of crystal structure based on group theory and graph theory (RG2). Their stabilities and electronic properties are investigated by using the first-principles method based on the density functional theory. The results show that the three novel SiP2 structures are stable thermodynamically, dynamically and mechanically. Using the GW calculations, three novel SiP2 structures possess indirect band gaps of 2.62, 2.99 and 3.00 eV, respectively. Their band gaps are feasible to modulate effectively by applying strain. The band gaps of the three novel SiP2 isomers are reduced significantly when subjected to a large strainused, and the three novel SiP2 isomers exhibit indirect-to-direct bandgap transitions when experienced by a certain strain along the x-axis direction. These properties make them potential materials that are suitable for serving as nanoscale photocatalysts. Moreover, three SiP2 isomers have non-centrosymmetric crystal structures, which enable them to exhibit their piezoelectricities. Therefore, we study their piezoelectric properties by combining the Berry phase theory. Our studies show that three novel 2D SiP2 allotropes have good piezoelectric properties. The piezoelectric coefficient of the α-SiP2 isomer and the β-SiP2 isomer are both larger than that of h-BN, and they are comparable to the counterpart of MoS2. These novel structures promise to be used to fabricate nano-electromechanical devices for micro- and nano-scaled electromechanical conversion and electromechanical sensing and controlling.

     

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