Abstract: As a typical two-dimensional layered material, InSe has broad prospects in new two-dimensional electronic and optoelectronic devices due to its unique electrical properties and wide range of adjustable bandgaps. The δ-InSe structure discovered through global structural search and first-principles calculations has a wider bandgap variation range and higher carrier mobility compared to the known InSe structure. However, there is no research on the effects of intrinsic defects on the electrical and optical properties of δ-InSe. Based on first-principles density functional theory, here studied the impact of intrinsic defects on the optical and electrical properties of δ-InSe. The results showed that: the selenium interstitial defect has the smallest formation energy in both In-rich and Se-rich conditions, and is the main defect in single-layer δ-InSe. Among the donor-type defects, the indium interstitial defect Ini is a shallow-level defect that can cause n-type conductive behavior in δ-InSe, while the acceptor-type defects are deep-level defects that are difficult to cause p-type conductive behavior in δ-InSe. The introduction of selenium single vacancy defect VSe1, indium double vacancy defect VIn2, selenium double vacancy defect VSe2, and indium interstitial defect Ini can shift the imaginary part of the complex dielectric function and the optical absorption coefficient towards the lower energy region, enhance the optical absorption intensity in the visible light region, and also produce a certain absorption effect in the infrared light region. In addition, with the increase of vacancy defect concentration, the number of defect energy levels increases, and the energy required for electron transition decreases, resulting in a red shift of the absorption spectrum. This work will help to understand the defect properties of δ-InSe, provide theoretical guidance for the preparation of δ-InSe, and promote the application of δ-InSe in optoelectronic devices.
苗瑞霞, 张德栋, 谢妙春, 王业飞, 杨小峰. 本征缺陷对δ-InSe光电性质的影响[J]. 材料导报, 2024, 38(23): 23080234-7.
MIAO Ruixia, ZHANG Dedong, XIE Miaochun, WANG Yefei, YANG Xiaofeng. The Impact of Intrinsic Defects on the Optical and Electrical Properties of δ-InSe. Materials Reports, 2024, 38(23): 23080234-7.
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2024, Vol. 38 
