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首页> 外文期刊>RSC Advances >Peculiar electronic, strong in-plane and out-of-plane second harmonic generation and piezoelectric properties of atom-thick α-M2X3 (M = Ga, In; X = S, Se): role of spontaneous electric dipole orientations
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Peculiar electronic, strong in-plane and out-of-plane second harmonic generation and piezoelectric properties of atom-thick α-M2X3 (M = Ga, In; X = S, Se): role of spontaneous electric dipole orientations

机译：奇特的电子，原子厚的α-M 2 X 3 （M = Ga，In; X = S，Se）：自发电偶极子定向的作用

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摘要

Second harmonic generation (SHG) and piezoelectric properties of two-dimensional (2D) materials are sparking great interest. However, out-of-plane SHG in 2D materials has been rarely reported; the theoretical out-of-plane piezoelectric response in atom-thick 2D materials is very limited at the present stage. α-M2X3 monolayers exhibit out-of-plane spontaneous polarizations, promising out-of-plane SHG and piezoelectricity. Here, we perform first-principles calculations of the electronic, SHG and piezoelectric properties of single- and few-layer α-M2X3. Results indicate the bandgaps of α-M2X3 monolayers are in the visible range, and become much narrower as the layer number goes up. Furthermore, the narrower bandgaps are broadened by more than 1.00 eV by switching the electric dipole orientation in few-layer α-M2X3. α-M2X3 monolayers exhibit superior in-plane and out-of-plane SHG properties; in particular, their out-of-plane SHG coefficients are comparable with those of GaAs crystals. Furthermore, the out-of-plane SHG coefficients can be effectively tuned by switching the electric dipole orientation in α-M2X3 few-layers. α-M2X3 monolayers exhibit superior in-plane and considerable out-of-plane piezoelectricity, and the latter is significantly enhanced in bilayer α-M2X3 because of the built-in electric field originating from the parallel electric dipoles. Our work will stimulate research on the ultrathin 2D photo detection, SHG and piezoelectric devices.
机译：二维（2D）材料的二次谐波产生（SHG）和压电特性引起了人们的极大兴趣。但是，很少有2D材料的平面外SHG的报道。目前，在原子厚的2D材料中，理论上的面外压电响应非常有限。 α-M 2 X 3 单层表现出面外自发极化，有望实现面外自发极化SHG和压电性。在这里，我们对单层和多层α-M 2 X 3 <的电子，SHG和压电特性进行第一性原理计算。 / sub> 。结果表明，α-M 2 X 3 单层的带隙在可见范围内，并且变得更窄随着层数的增加。此外，通过在几层α-M 2 X 3 中切换电偶极子方向，可以将较窄的带隙扩大超过1.00 eV。 sub> 。 α-M 2 X 3 单层显示出优异的面内和面外SHG特性;特别是，它们的面外SHG系数与GaAs晶体相当。此外，通过在α-M 2 X 3 几层。 α-M 2 X 3 单层具有优异的面内和相当大的面外压电性，并且后者在双层α-M 2 X 3 双层中得到了显着增强，这是由于内置电场产生的来自平行的电偶极子。我们的工作将激发对超薄2D照片检测，SHG和压电器件的研究。

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