Dramatically Enhanced Second Harmonic Generation in Janus Group-III Chalcogenide Monolayers

IF 8 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Shi-Qi LI, Chuan He, Hongsheng Liu, Luneng Zhao, Xinlong Xu, Maodu Chen, Lu Wang, Jijun Zhao, Junfeng Gao
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引用次数: 4

Abstract

2D materials are excellent platforms for nonlinear optical (NLO) response, especially second harmonic generation (SHG), due to its large surface to volume ratio and sub-nanometer thickness. The SHG susceptibility strongly relies on the symmetry of materials. Constructing Janus structures can break the out-of-plane mirror symmetry, bringing about asymmetric charge distribution and leading to a built-in electric field. Consequently, SHG response along the out-of-plane direction can be improved. In the current work, combining first-principles calculations with independent particle approximation, the SHG response of nine Janus group-III chalcogenide monolayers (M2XX', MM'X2) are systematically evaluated. Both extraordinary in-plane and out-of-plane SHG response are revealed in all the Janus structures. Besides, cation MM'X2 Janus structures exhibit systemically higher SHG response than that of anion M2XX’ due to stronger dipole. Among them, GaInTe2 possesses extremely high out-of-plane SHG response with d31 up to 10490.4 pm V−1 at photon energy (PE) of 4.7 eV, enabling promising applications in ultraviolet NLO devices. The SHG intensity polar plots from Janus structures display unusual rotational symmetry at different PEs allowed by the out-of-plane SHG components. This work provides theoretical guidelines for further experimental explorations in 2D group-III monochalcogenide Janus structures and paves the way for their utilization in NLO devices.

Abstract Image

Janus iii族硫系单分子膜中二次谐波的显著增强
二维材料由于具有较大的表面体积比和亚纳米厚度,是非线性光学(NLO)响应,特别是二次谐波产生(SHG)的良好平台。SHG磁化率很大程度上依赖于材料的对称性。构造Janus结构可以打破面外镜像对称,导致电荷分布不对称,并产生内置电场。因此,可以提高SHG沿面外方向的响应。本研究将第一性原理计算与独立粒子近似相结合,系统地评价了9种Janus iii族硫系单层(M2XX′,MM′x2)的SHG响应。在所有Janus结构中均表现出非凡的面内和面外SHG响应。此外,由于偶极子更强,阳离子MM' x2 Janus结构比阴离子M2XX '具有更高的系统SHG响应。其中,GaInTe2具有极高的面外SHG响应,在光子能量(PE)为4.7 eV时,d31高达10490.4 pm V−1,在紫外NLO器件中具有广阔的应用前景。来自Janus结构的SHG强度极坐标图显示出不同的旋转对称性,这是由于面外SHG分量所允许的。该工作为进一步实验探索二维iii族单硫族Janus结构提供了理论指导,并为其在NLO器件中的应用铺平了道路。
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来源期刊
Advanced Optical Materials
Advanced Optical Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-OPTICS
CiteScore
13.70
自引率
6.70%
发文量
883
审稿时长
1.5 months
期刊介绍: Advanced Optical Materials, part of the esteemed Advanced portfolio, is a unique materials science journal concentrating on all facets of light-matter interactions. For over a decade, it has been the preferred optical materials journal for significant discoveries in photonics, plasmonics, metamaterials, and more. The Advanced portfolio from Wiley is a collection of globally respected, high-impact journals that disseminate the best science from established and emerging researchers, aiding them in fulfilling their mission and amplifying the reach of their scientific discoveries.
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