本征缺陷对δ-InSe光电性质的影响

doi:10.11896/cldb.23080234

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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 V_Se1, indium double vacancy defect V_In2, selenium double vacancy defect V_Se2, and indium interstitial defect In_i 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.

Key words： first-principles intrinsic defects formation energy electrical property optical property

Published: 10 December 2024 Online: 2024-12-10

CLC number:

O469

Fund:National Natural Science Foundation of China (51302215,62105260,12004303).

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	Articles by authors
	MIAO Ruixia
	ZHANG Dedong
	XIE Miaochun
	WANG Yefei
	YANG Xiaofeng

Cite this article:

MIAO Ruixia,ZHANG Dedong,XIE Miaochun, et al. The Impact of Intrinsic Defects on the Optical and Electrical Properties of δ-InSe[J]. Materials Reports, 2024, 38(23): 23080234-7.

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http://www.mater-rep.com/EN/10.11896/cldb.23080234 OR http://www.mater-rep.com/EN/Y2024/V38/I23/23080234

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