单层
空位缺陷
半导体
掺杂剂
电离能
兴奋剂
材料科学
外推法
电子结构
电离
束缚态
凝聚态物理
纳米技术
化学物理
化学
物理
光电子学
量子力学
离子
数学分析
数学
作者
Mingyu Ma,Nian‐Ke Chen,Dan Wang,Dong Han,Hong‐Bo Sun,Shou-Cheng Zhang,Xianbin Li
标识
DOI:10.1016/j.mtnano.2023.100304
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.
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