Defect physics in 2D monolayer I-VII semiconductor AgI

doi:10.1016/j.mtnano.2023.100304

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	Defect physics in 2D monolayer I-VII semiconductor AgI
	M.-Y. Ma, N.-K. Chen, D. Wang, D. Han, H.-B. Sun, S. Zhang and X.-B. Li
	2023
发表期刊	Materials Today Nano
ISSN	25888420
卷号	22
摘要	As a brand new two-dimensional (2D) material with promising electronic properties, monolayer I-VII silver iodide (AgI) has the potential for future 2D electronic devices. To advance the development of such devices, the exploration of n-type and p-type conductivities of AgI is indispensable. With first-principles calculations, we systematically investigate the properties of intrinsic defects and extrinsic dopants in monolayer AgI, including atomic structural pictures, formation energies, and ionization energies to offer carriers. Considering the divergence in energies of charged defects in 2D materials when the traditional jellium scheme is used, we adopt an extrapolation approach to overcome the problem. The Ag vacancy (VAg) and Be substitution on Ag site (BeAg) are found to be the most promising p-type and n-type doping candidates, respectively. They could provide bound carriers for transport through the defect-bound band edge states, although the ionization energies are still larger than thermal energy at room temperature. Furthermore, negative-U behaviors are demonstrated in I vacancy (VI), Zn substitution on Ag site (ZnAg), and Cd substitution on Ag site (CdAg). The present work, for the first time, offers a detailed study of the defect physics in 2D I-VII monolayer semiconductor, laying the foundation for subsequent physics and device explorations based on these brand new 2D materials. © 2023 Elsevier Ltd
DOI	10.1016/j.mtnano.2023.100304
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收录类别	sci ; ei
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文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/67759
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	M.-Y. Ma, N.-K. Chen, D. Wang, D. Han, H.-B. Sun, S. Zhang and X.-B. Li. Defect physics in 2D monolayer I-VII semiconductor AgI[J]. Materials Today Nano,2023,22.
APA	M.-Y. Ma, N.-K. Chen, D. Wang, D. Han, H.-B. Sun, S. Zhang and X.-B. Li.(2023).Defect physics in 2D monolayer I-VII semiconductor AgI.Materials Today Nano,22.
MLA	M.-Y. Ma, N.-K. Chen, D. Wang, D. Han, H.-B. Sun, S. Zhang and X.-B. Li."Defect physics in 2D monolayer I-VII semiconductor AgI".Materials Today Nano 22(2023).

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