Investigation of magnetic and electronic properties of transition metal doped Sc2CT2 (T = O, OH or F) using a first principles study

被引：80

作者：

Yang, Jianhui ^{[1
]}

Luo, Xuepiao ^{[2
]}

Zhang, Shaozheng ^{[1
]}

Chen, Liang ^{[3
]}

机构：

[1] Quzhou Univ, Coll Teacher Educ, Quzhou 324000, Peoples R China

[2] Quzhou Univ, Coll Mat Sci & Chem Engn, Quzhou 324000, Peoples R China

[3] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 18期

基金：

美国国家科学基金会;

关键词：

MXENE; MONOLAYER; 1ST-PRINCIPLES; FERROMAGNETISM; PREDICTION; STABILITY; NBS2; MOS2; GAP;

D O I：

10.1039/c6cp00138f

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：

It is well known that two-dimensional Sc2CT2 (where, T = O, OH or F) structures are excellent semiconductors. The results of the present study employing the first principles calculations indicated that the transition metals, including Ti, V, Cr or Mn, can be doped into Sc2AlC, under ScAl-rich conditions, which is the precursor of the Sc2CT2 structures. The resulting TM-doped Sc2C(OH)(2) systems are n-type semiconductors, while the TM-doped Sc2CO2 systems are of the p-type. The difference can be attributed to the higher unfilled p orbitals of O than OH. All Cr- and Mn-doped Sc2CT2 structures were found to be magnetic. Those TM-doped Sc2CT2 systems show heterogeneous magnetic and electronic properties, which can be promising for two-dimensional materials in spin electronics applications.

引用

页码：12914 / 12919

页数：6

共 40 条

[1] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[2] First-principles calculations on structural, electronic properties of V-doped 2H-NbSe2 [J].

Chen, Lin ;

Li, Changsheng ;

Tang, Hua ;

Li, Hongping ;

Liu, Xiaojuan ;

Meng, Jian .

RSC ADVANCES, 2014, 4 (19) :9573-9578

[3] Uniformly Wetting Deposition of Co Atoms on MoS2 Monolayer: A Promising Two-Dimensional Robust Half-Metallic Ferromagnet [J].

Chen, Qian ;

Ouyang, Yixin ;

Yuan, Shijun ;

Li, Runze ;

Wang, Jinlan .

ACS APPLIED MATERIALS & INTERFACES, 2014, 6 (19) :16835-16840

[4] Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS2 systems [J].

Cheng, Y. C. ;

Zhu, Z. Y. ;

Mi, W. B. ;

Guo, Z. B. ;

Schwingenschloegl, U. .

PHYSICAL REVIEW B, 2013, 87 (10)

[5] Stability trends of MAX phases from first principles [J].

Dahlqvist, M. ;

Alling, B. ;

Rosen, J. .

PHYSICAL REVIEW B, 2010, 81 (22)

[6] First Principles Prediction of the Magnetic Properties of Fe-X6 (X = S, C, N, O, F) Doped Monolayer MoS2 [J].

Feng, Nan ;

Mi, Wenbo ;

Cheng, Yingchun ;

Guo, Zaibing ;

Schwingenschloegl, Udo ;

Bai, Haili .

SCIENTIFIC REPORTS, 2014, 4

[7] Ferromagnetism in ultrathin VS2 nanosheets [J].

Gao, Daqiang ;

Xue, Qixin ;

Mao, Xingze ;

Wang, Weixiao ;

Xu, Qiang ;

Xue, Desheng .

JOURNAL OF MATERIALS CHEMISTRY C, 2013, 1 (37) :5909-5916

[8] Transition Metal Doped Phosphorene: First-Principles Study [J].

Hashmi, Arqum ;

Hong, Jisang .

JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (17) :9198-9204

[9] Hybrid functionals based on a screened Coulomb potential [J].

Heyd, J ;

Scuseria, GE ;

Ernzerhof, M .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (18) :8207-8215

[10] MXene: A New Family of Promising Hydrogen Storage Medium [J].

Hu, Qianku ;

Sun, Dandan ;

Wu, Qinghua ;

Wang, Haiyan ;

Wang, Libo ;

Liu, Baozhong ;

Zhou, Aiguo ;

He, Julong .

JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (51) :14253-14260

← 1 2 3 4 →