First-principles study on stability and electronic properties of MC and Mn+1ACn phases

Yang Jian-Hui; Chen Yan-Xing; Wu Li-Hui; Wei Shi-Hao

doi:10.7498/aps.63.237301

Abstract

Investigation of the stability and electronic properties of a series of MC compounds and classic MAX phases, Mn+1ACn (M=Sc, Ti, V, Cr, and Mn; A=Al, Si, P, and S; n=1, 2, and 3), contributes to finding the intrinsic mechanism of the stability of Mn+1ACn and to the design of new Mn+1ACn phases. First-principles calculations show that the formation enthalpy of both MC and Mn+1ACn is directly correlated with the charge transfer from M-3d to C-2s and 2p orbitals. Correspondingly, the early transition metals with high electron donation ability are able to form stable MC phases. Among the various MC phases, MC is found to be electron-deficient, which is thus favorable to react with electron-abundant MA to form Mn+1ACn. Therefore, M2AlC and M2SiC can be more readily separated into two-dimensional M2C structures, compared to M2PC and M2SC.

Keywords:

Authors and contacts

1.
College of Teacher Education, Quzhou University, Quzhou 324000, China;
2.
College of Materials Science and Chemical Engineering, Quzhou University, Quzhou 324000, China;
3.
Department of Microelectronic Science and Engineering, Ningbo University, Ningbo 315211, China
Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11347138) and the Talent Training Funds of Quzhou University, China (Grant No. BSYJ201311).

References

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[19]	Dahlqvist M, Alling B, Abrikosov I A, Rosen J 2011 Phys. Rev. B 84 220403
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[21]	Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
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[23]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[24]	Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
[25]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[26]	Blochl P E 1994 Phys. Rev. B 50 17953
[27]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[28]	Lontsi-Fomena M, Villesuzanne A, Doumerc J P, Frayret C, Pouchard M 2008 Comput. Mater. Sci. 44 53
[29]	Shein I R, Ivanovskii A L 2012 Comput. Mater. Sci. 65 104
[30]	Zhou Y C, Wang X H, Sun Z M, Chen S Q 2001 J. Mater. Chem. 11 2335
[31]	Wang J, Chen X G, Yang N, Fang Z Z 1993 Appl. Phys. A: Mater. 56 307
[32]	Pfluger J, Fink J, Weber W, Bohnen K P, Crecelius G 1984 Phys. Rev. B 30 1155
[33]	Khazaei M, Arai M, Sasaki T, Chung C Y, Venkataramanan N S, Estili M, Sakka Y, Kawazoe Y 2013 Adv. Funct. Mater. 23 2185

Cited By

[1]	Mashtalir O, Naguib M, Dyatkin B, Gogotsi Y, Barsoum M W 2013 Mater. Chem. Phys. 139 147
[2]	Mo Y, Rulis P, Ching W Y 2012 Phys. Rev. B 86 165122
[3]	Shein I R, Ivanovskii A L 2013 Physica B 410 42
[4]	Radovic M, Barsoum M W 2013 Am. Ceram. Soc. Bull. 92 20
[5]	Eklund P, Beckers M, Jansson U, Hogberg H, Hultman L 2010 Thin Solid Films 518 1851
[6]	Yang Z J, Guo Y D, Linghu R F, Cheng X L, Yang X D 2012 Chin. Phys. B 21 056301
[7]	Yang Z J, Linghu R F, Cheng X L, Yang X D 2012 Acta Phys. Sin. 61 046301 (in Chinese) [杨则金, 令狐荣锋, 程新路, 杨向东 2012 物理学报 61 046301]
[8]	Yang Z J, Guo Y D, Linghu R F, Yang X D 2012 Chin. Phys. B 21 036301
[9]	Patel M K, Tallman D J, Valdez J A, Aguiar J, Anderoglu O, Tang M, Griggs J, Fu E G, Wang Y Q, Barsoum M W 2014 Scripta Mater. 77 1
[10]	Jiang J X, Jin S, Wang Z H, Tan C L 2011 Chin. Phys. Lett. 28 037101
[11]	Naguib M, Mashtalir O, Carle J, Presser V, Lu J, Hultman L, Gogotsi Y, Barsoum M W 2012 ACS Nano 6 1322
[12]	Medvedeva N I, Enyashin A N, Ivanovskii A L 2011 J. Struct. Chem. 52 785
[13]	Shein I R, Ivanovskii A L 2013 Micro. Nano Lett. 8 59
[14]	Hu Q K, Sun D D, Wu Q H, Wang H Y, Wang L B, Liu B Z, Zhou A G, He J L 2013 J. Phys. Chem. A 117 14253
[15]	Peng Q M, Guo J X, Zhang Q R, Xiang J Y, Liu B Z, Zhou A G, Liu R P, Tian Y J 2014 J. Am. Chem. Soc. 136 4113
[16]	Naguib M, Halim J, Lu J, Cook K M, Hultman L, Gogotsi Y, Barsoum M W 2013 J. Am. Chem. Soc. 135 15966
[17]	Dahlqvist M, Alling B, Rosen J 2010 Phys. Rev. B 81 220102
[18]	Eklund P, Dahlqvist M, Tengstrand O, Hultman L, Lu J, Nedfors N, Jansson U, Rosen J 2012 Phys. Rev. Lett. 109 035502
[19]	Dahlqvist M, Alling B, Abrikosov I A, Rosen J 2011 Phys. Rev. B 84 220403
[20]	Xie Y, Kent P 2013 Phys. Rev. B 87 235441
[21]	Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[22]	Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[23]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[24]	Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
[25]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[26]	Blochl P E 1994 Phys. Rev. B 50 17953
[27]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[28]	Lontsi-Fomena M, Villesuzanne A, Doumerc J P, Frayret C, Pouchard M 2008 Comput. Mater. Sci. 44 53
[29]	Shein I R, Ivanovskii A L 2012 Comput. Mater. Sci. 65 104
[30]	Zhou Y C, Wang X H, Sun Z M, Chen S Q 2001 J. Mater. Chem. 11 2335
[31]	Wang J, Chen X G, Yang N, Fang Z Z 1993 Appl. Phys. A: Mater. 56 307
[32]	Pfluger J, Fink J, Weber W, Bohnen K P, Crecelius G 1984 Phys. Rev. B 30 1155
[33]	Khazaei M, Arai M, Sasaki T, Chung C Y, Venkataramanan N S, Estili M, Sakka Y, Kawazoe Y 2013 Adv. Funct. Mater. 23 2185

Catalog

Vol. 63, Issue 23 - 2014-12-05

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