Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides

被引：1673

作者：

Khazaei, Mohammad ^{[1
]}

Arai, Masao ^{[1
]}

Sasaki, Taizo ^{[2
]}

Chung, Chan-Yeup ^{[3
]}

Venkataramanan, Natarajan S. ^{[3
]}

Estili, Mehdi ^{[2
]}

Sakka, Yoshio ^{[2
]}

Kawazoe, Yoshiyuki ^{[3
]}

机构：

[1] Natl Inst Mat Sci NIMS, Tsukuba, Ibaraki 3050044, Japan

[2] Natl Inst Mat Sci NIMS, Tsukuba, Ibaraki 3050047, Japan

[3] Tohoku Univ, Inst Mat Res IMR, Sendai, Miyagi 9808577, Japan

来源：

ADVANCED FUNCTIONAL MATERIALS | 2013年 / 23卷 / 17期

关键词：

MAX phases; MXene; transition metal carbides; transition metal nitrides; EXFOLIATION; PHASES;

D O I：

10.1002/adfm.201202502

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：2185 / 2192

页数：8

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