标题
作者
作者:Liu, JH (Liu, Jing-He)[1,2 ]; Kan, X (Kan, Xiang)[1 ]; Amin, B (Amin, Bin)[3 ]; Gan, LY (Gan, Li-Yong)[1,2 ]; Zhao, Y (Zhao, Yong)[1 ]
期刊信息
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文献类型:Article
摘要
Herein, we systematically explored the electronic properties of Sc-based MXenes via first-principles calculations, with the aim to extend their applicability. OH-Functionalized carbides and OH/SH-terminated nitrides manifest ultralow work functions, potential in field-effect transistors. Furthermore, we identified three novel semiconductors (Sc2CCl2, Sc2C(SH)(2), and Sc2NO2). Specifically, Sc2NO2 is a spin gapless semiconductor, promising for spintronics. Type-II heterojunctions are readily available between Sc-based semiconducting MXenes, facilitating charge separation for optoelectronics and solar energy conversion. Further photocatalytic analysis indicates that Sc2CCl2 is capable of oxidizing H2O into O-2.
关键词
KeyWords Plus:TRANSITION-METAL CARBIDES; DIRECT-BAND-GAP; 2-DIMENSIONAL MATERIALS; ELECTRIC-FIELD; WORK FUNCTION; 1ST-PRINCIPLES CALCULATIONS; ENERGY-STORAGE; ION BATTERIES; 2D MATERIALS; MONOLAYER
作者信息
通讯作者地址:Kan, X; Gan, LY (通讯作者)
 | Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Superconduct & New Energy R&D Ctr, Minist Educ, Chengdu 610031, Sichuan, Peoples R China. |
| South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China. |
| Hazara Univ, Dept Phys, Dhodial, Pakistan. |
地址:
电子邮件地址:xiangkan@swjtu.edu.cn; binukhn@gmail.com; ganly@scut.edu.cn
出版商
类别分类
研究方向:Chemistry; Physics
Web of Science 类别:Chemistry, Physical; Physics, Atomic, Molecular & Chemical