期刊
JOURNAL OF MATERIALS CHEMISTRY C
卷 7, 期 24, 页码 7352-7359出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9tc02030f
关键词
-
资金
- Natural Science Foundation of Shandong Province [ZR2019BA010, ZR2019MA054]
- High performance computing center of Qufu Normal University
Based on ab initio density functional theory calculations and by using the global optimization algorithm, we propose a novel two-dimensional (2D) InP3 allotrope (delta-InP3 monolayer), which has much lower formation energy and exfoliation energy than those of the earlier known beta-InP3 monolayers. The delta-InP3 monolayer has an indirect bandgap of 0.51 eV, which could be easily tunable by adjusting the strains along the a direction. Our calculations reveal that this new InP3 allotrope exhibits worthwhile anisotropy along with high electron carrier mobility. The electron mobility of the delta-InP3 monolayer can reach up to 2741 and 1751 cm(2) V-1 s(-1) along the a and b directions, respectively. The absorption coefficients for the delta-InP3 monolayer and bilayer are predicted up to the order of similar to 10(6) cm(-1) in the entire visible region. More interestingly, the calculated results show that the delta-InP3 monolayer is a promising N-based gas sensor (particularly for NO2 molecules), with high selectivity, sensitivity, and good reversibility.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据