期刊
ADVANCED FUNCTIONAL MATERIALS
卷 23, 期 17, 页码 2185-2192出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adfm.201202502
关键词
MAX phases; MXene; transition metal carbides; transition metal nitrides
类别
资金
- Grants-in-Aid for Scientific Research [23350104] Funding Source: KAKEN
Layered MAX phases are exfoliated into 2D single layers and multilayers, so-called MXenes. Using first-principles calculations, the formation and electronic properties of various MXene systems, M2C (M = Sc, Ti, V, Cr, Zr, Nb, Ta) and M2N (M = Ti, Cr, Zr) with surfaces chemically functionalized by F, OH, and O groups, are examined. Upon appropriate surface functionalization, Sc2C, Ti2C, Zr2C, and Hf2C MXenes are expected to become semiconductors. It is also derived theoretically that functionalized Cr2C and Cr2N MXenes are magnetic. Thermoelectric calculations based on the Boltzmann theory imply that semiconducting MXenes attain very large Seebeck coefficients at low temperatures.
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