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Electronic properties of tetragonal MoSi2 thin films are studied by the first-principles method. The results show that the MoSi2 film is always metallic, and its density of states and electronic structure are gradually close to their bulk counterpart as the film thickness increases. We further show that the three-atomic-layer film with the lowest energy is magnetic and has a magnetic moment of 0.33 B for its unit cell, and the film becomes non-magnetic when its thickness is more than three atomic layers. Moreover, we investigate the electronic properties of the three-atomic-layer MoSi2 films under unilateral and bilateral hydrogenation and find that the film with unilateral hydrogenation is magnetic and has a magnetic moment of 0.26 B, while the film with bilateral hydrogenation is non-magnetic. The spin polarizations for the films without hydrogenation and unilateral hydrogenation are 30% and 33%, respectively. These results suggest that three-atomic-layer MoSi2 film is metallic or magnetic when it is under suspension or grown on substrate, indicating its potential applications in nanoscale electronic and spintronic devices.
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Keywords:
- first-principles calculation /
- electronic property /
- thin film /
- molybdenum silicide
[1] Hoenigsschmid O 1907 Monatsch. Chem. 28 1017
[2] Poate J M, Tu K N, Mayer J W 1978 Thin Films- Interdiffusion and Interactions (New York: Wiley Press) p359
[3] Zhu Z L, Fu H Z, Sun J F, Liu Y F, Shi D H, Xu G L 2009 Chin. Phys. Lett. 26 086203
[4] Petrovic J J, Vasudévan A K 1993 MRS Proc. 322 3
[5] Kircher T A, Courtright E L 1992 Mater. Sci. Eng. A 155 67
[6] Petrovic J J, Vasudévan A K 1999 Mater. Sci. Eng. A 261 1
[7] Berkowitz-Mattuck J B, Rossetti M, Lee D W 1970 Metallurg. Mater. Trans. B 1 479
[8] Zhang Q, Hu Y H, Xu J 2006 Trans. Nonferrous Met. Soc. China 16 s504
[9] Sun L, Pan J 2002 Mater. Lett. 52 223
[10] Hong T, Smith J R, Srolovitz D J 1995 Acta Metall. Mater. 43 2721
[11] Vasudévan A K, Petrovic J J 1992 Mater. Sci. Eng. A 155 1
[12] Suzuki R O, Ishikawa Y, Ono K 2000 J. Alloys Compd. 306 285
[13] Yoon J K, Lee K H, Kim G H, Lee J K 2004 J. Electrochem. Soc. 151 B309
[14] Donald C M, Nemanich R J 1990 J. Mater. Res. 5 2854
[15] Chou T C, Nieh T G 1992 Thin Solid Films 214 48
[16] Lin W T, Chen L J 1986 J. Appl. Phys. 59 1518
[17] Rau J V, Teghil R 2010 Thin Solid Films 518 2050
[18] Murarka S P, Fraser D B, Rretajczyk T F, Sheng T T 1980 J. Appl. Phys. 51 5380
[19] Mitchell T E, Castro R G, Chadwick M M 1992 Philos. Mag. A 65 1339
[20] Wang Y, Song Z X, Xu K W 2007 Acta Phys. Sin. 56 7248 (in Chinese) [汪渊, 宋忠孝, 徐可为 2007 56 7248]
[21] Kamat P V, Dimitry N D 1990 Solar Energy 44 83
[22] Imai Y, Mukaida M, Tsunoda T 2000 Intermetallics 8 381
[23] Wu M S, Xu B, Liu G, Ouyang C Y 2013 Acta Phys. Sin. 62 037103 (in Chinese) [吴木生, 徐波, 刘刚, 欧阳楚英 2013 62 037103]
[24] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[25] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[26] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[27] Blöchl P E 1994 Phys. Rev. B 50 17953
[28] Conzone S D, Butt D P, Bartlett A H 1997 J. Mater. Sci. 32 3369
[29] Jiang D E, Carter E A 2005 Acta Mater. 53 4489
[30] Bhattacharyya B K, Bylander D M, Kleinman L 1985 Phys. Rev. B 32 7973
[31] Mattheiss L F 1991 Phys. Rev. B 43 12549
[32] Ren J F, Zhang Y B, Xie S J 2007 Acta Phys. Sin. 56 4785 (in Chinese) [任俊峰, 张玉滨, 解世杰 2007 56 4785]
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[1] Hoenigsschmid O 1907 Monatsch. Chem. 28 1017
[2] Poate J M, Tu K N, Mayer J W 1978 Thin Films- Interdiffusion and Interactions (New York: Wiley Press) p359
[3] Zhu Z L, Fu H Z, Sun J F, Liu Y F, Shi D H, Xu G L 2009 Chin. Phys. Lett. 26 086203
[4] Petrovic J J, Vasudévan A K 1993 MRS Proc. 322 3
[5] Kircher T A, Courtright E L 1992 Mater. Sci. Eng. A 155 67
[6] Petrovic J J, Vasudévan A K 1999 Mater. Sci. Eng. A 261 1
[7] Berkowitz-Mattuck J B, Rossetti M, Lee D W 1970 Metallurg. Mater. Trans. B 1 479
[8] Zhang Q, Hu Y H, Xu J 2006 Trans. Nonferrous Met. Soc. China 16 s504
[9] Sun L, Pan J 2002 Mater. Lett. 52 223
[10] Hong T, Smith J R, Srolovitz D J 1995 Acta Metall. Mater. 43 2721
[11] Vasudévan A K, Petrovic J J 1992 Mater. Sci. Eng. A 155 1
[12] Suzuki R O, Ishikawa Y, Ono K 2000 J. Alloys Compd. 306 285
[13] Yoon J K, Lee K H, Kim G H, Lee J K 2004 J. Electrochem. Soc. 151 B309
[14] Donald C M, Nemanich R J 1990 J. Mater. Res. 5 2854
[15] Chou T C, Nieh T G 1992 Thin Solid Films 214 48
[16] Lin W T, Chen L J 1986 J. Appl. Phys. 59 1518
[17] Rau J V, Teghil R 2010 Thin Solid Films 518 2050
[18] Murarka S P, Fraser D B, Rretajczyk T F, Sheng T T 1980 J. Appl. Phys. 51 5380
[19] Mitchell T E, Castro R G, Chadwick M M 1992 Philos. Mag. A 65 1339
[20] Wang Y, Song Z X, Xu K W 2007 Acta Phys. Sin. 56 7248 (in Chinese) [汪渊, 宋忠孝, 徐可为 2007 56 7248]
[21] Kamat P V, Dimitry N D 1990 Solar Energy 44 83
[22] Imai Y, Mukaida M, Tsunoda T 2000 Intermetallics 8 381
[23] Wu M S, Xu B, Liu G, Ouyang C Y 2013 Acta Phys. Sin. 62 037103 (in Chinese) [吴木生, 徐波, 刘刚, 欧阳楚英 2013 62 037103]
[24] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[25] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[26] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[27] Blöchl P E 1994 Phys. Rev. B 50 17953
[28] Conzone S D, Butt D P, Bartlett A H 1997 J. Mater. Sci. 32 3369
[29] Jiang D E, Carter E A 2005 Acta Mater. 53 4489
[30] Bhattacharyya B K, Bylander D M, Kleinman L 1985 Phys. Rev. B 32 7973
[31] Mattheiss L F 1991 Phys. Rev. B 43 12549
[32] Ren J F, Zhang Y B, Xie S J 2007 Acta Phys. Sin. 56 4785 (in Chinese) [任俊峰, 张玉滨, 解世杰 2007 56 4785]
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