单层SnS的光电效应及应变工程的第一性原理研究

摘要/Abstract

摘要： 光电探测器在工业制造和军事国防等各领域用途广泛。近年来,研究者在寻找一种兼具极化灵敏度高与光响应强的特点的光电探测器。在可见光范围内,SnS是一种制作具有各向异性光电探测器的半导体材料。本文基于第一性原理,采用非平衡态格林函数(NEGF)与密度泛函理论(DFT)结合的方法对单层SnS两个器件方向(Armchair和Zigzag)的光电性质进行理论计算。研究发现,在零偏压下,两个方向的光电流数值均较小,通过加偏压的方法可以获得稳定的光电流。计算了小偏压0.1~1.0 V(间隔0.1 V)、线性偏振光照射下最大光响应随光子能量的变化,发现单层SnS在光子能量为2.4与3.2 V时最大光响应数值较大且十分稳定,并结合能带图和态密度图分析了光响应产生的微观机制。本文通过计算消光比,发现单层SnS具有极强的偏振灵敏度。最后,通过施加双轴应变的方法,器件的不对称性显著增加,极大增强器件在零偏压下的光电流,其中压缩应力数值为-6%时对光电流的提升十分明显。希望以上结果能为单层SnS设计用于光电探测器提供理论参考。

关键词: 单层SnS, 光电探测器, 第一性原理, 最大光响应, 偏振灵敏度, 应变工程

Abstract: Photodetectors are widely used in various fields, such as industrial manufacturing and military defense. Researchers have recently sought a photodetector that combines high polarization sensitivity and a robust optical response. As an anisotropic semiconductor material, SnS holds potential for photodetection across the visible light spectrum. This study employs first-principles density functional theory (DFT) along with the non-equilibrium Green's function (NEGF) method to theoretically investigate the optoelectronic properties of the SnS monolayer in two device orientations: Armchair and Zigzag. It is found that the maximum photocurrent values between the two orientations are small at zero bias voltage, and stable photocurrent can be obtained by adding bias voltage. We examine the maximum photocurrent variation under linearly polarized light irradiation within a small bias voltage range (0.1 to 1.0 V), found for the maximum photoresponse of monolayer SnS to be large and stable at photon energy of 2.4 and 3.2 eV, and analyze the underlying mechanism of photoresponse, employing energy band and density of state diagrams. Additionally, we have calculated the extinction ratio of the SnS monolayer, confirming its strong polarization sensitivity. Finally, by subjecting the device to biaxial strain, we significantly speculate to enhance its asymmetry, leading to a substantial increase in photocurrent at zero bias. A compressive strain of -6% notably increases the photocurrent. These findings offer valuable theoretical insights for the design of SnS monolayers as photodetectors.

Key words: monolayer SnS, photodetector, first-principle, maximum photoresponse, polarization sensitivity, strain engineering

中图分类号:

O472
O469

徐中辉, 许晟源, 刘川川, 刘国港. 单层SnS的光电效应及应变工程的第一性原理研究[J]. 人工晶体学报, 2024, 53(4): 676-683.

XU Zhonghui, XU Shengyuan, LIU Chuanchuan, LIU Guogang. First-Principles Study on Photogalvanic Effect and Strain Engineering of Monolayer SnS[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(4): 676-683.

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