Theoretical exploration of the potential applications of Sc-based MXenes

被引：52

作者：

Liu, Jing-He ^{[1
,2
]}

Kan, Xiang ^{[1
]}

Amin, Bin ^{[3
]}

Gan, Li-Yong ^{[1
,2
]}

Zhao, Yong ^{[1
]}

机构：

[1] Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Superconduct & New Energy R&D Ctr, Minist Educ, Chengdu 610031, Sichuan, Peoples R China

[2] South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China

[3] Hazara Univ, Dept Phys, Dhodial, Pakistan

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2017年 / 19卷 / 48期

基金：

中国国家自然科学基金;

关键词：

TRANSITION-METAL CARBIDES; DIRECT-BAND-GAP; WORK FUNCTION; 2-DIMENSIONAL MATERIALS; ELECTRONIC-PROPERTIES; 2D MATERIALS; ENERGY; FIELD; PIEZOELECTRICITY; SCANDIUM;

D O I：

10.1039/c7cp06224a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：32253 / 32261

页数：9

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