人工晶体学报2025，Vol.54Issue(5)：850-856,7.DOI:10.16553/j.cnki.issn1000-985x.2024.0280
具有超高载流子迁移率单层C2B6的预测
Prediction of Monolayer C2B6 with Ultra-High Carrier Mobility
摘要
Abstract
Two-dimensional materials have excellent electronic and optical properties,indicating their absolute advantage in the application of nanodevices.In this work,a novel two-dimensional material with a wrinkled structure(monolayer C2B6)was proposed,and its dynamic and thermal stability were calculated through first-principles simulations.It is interesting that monolayer C2B6 exhibits semiconductor behavior,while HSE06 calculation shows its ultra narrow bandgap of approximately 0.671 eV.The holes in monolayer C2B6 exhibit an ultra-high mobility of approximately 6 342 cm2·V-1·s-1 in the transport direction,which is greater than that of traditional transition metal disulfide materials.More importantly,the significant anisotropy of electron and hole mobility can separate photogenerated charges,indicating that monolayer C2B6 is an excellent photocatalyst.Then,new characteristics of light absorption were obtained,and anisotropic photocurrent also implies that monolayer C2B6 can be used as a potential optoelectronic device.Our research results provide theoretical guidance for the design and application of two-dimensional materials.关键词
二维材料/第一性原理计算/C2B6/迁移率/光电子学Key words
two-dimensional material/first-principles calculation/C2B6/mobility/optoelectronics分类
数理科学引用本文复制引用
任龙军,柴什虎,王付远,姜萍..具有超高载流子迁移率单层C2B6的预测[J].人工晶体学报,2025,54(5):850-856,7.基金项目
安徽省高校自然科学研究重点项目(2023AH052486) （2023AH052486）
