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The structure and property of Si2CN4(010) surface with different terminations were studied systemically by first principles calculation. The calculated cleavage energies of each possible surface showed that the Si—NⅡ bond located at the SiN layer was the strongest,while the Si—NⅠ bond connected with the carbodiimide was the weakest. As a result,the surface with the Si/NⅠ termination was the easiest to form. We have compared the atomic structure and electronic properties of un-optimized and optimized surface models. During the optimization of structure,the unsaturated surface atom,especially the NⅠ atoms at the surface would bond with each other to decrease the surface energies,since there are prominent density of states existing at the Fermi level of NⅠ atom. At the same time,the unsaturated C atoms do not have the tendency of bonding with each other,since their electronic state are more stable than NⅠ atom.
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Keywords:
- Si2CN4 /
- surface /
- atomic structure /
- electronic strcutre
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[2] Clark S J,Payne M C 2002 J. Phys.: Condens. Matter 14 2717
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[8] Chen K H,Chen C K,Wei C Y,Chen L C,Fan C W,Kuo P F,Chen Y F,Huang Y S 1999 Thin Solid Films 356 205
[9] Chen L C,Yang C Y,Bhusari D M,Chen K H,Lin M C,Chuang T J 1996 Diamond Relat. Mater. 5 514
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[11] Riedel R,Greiner A,Miehe G,Dressler W,Fuess H,Bill J, Aldinger F 1997 Angew. Chem. Int. Ed. Engl. 36 603
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[13] Lowther J E,Amkreutz M,FrauenheimT,Kroke E,Riedel R 2003 Phys. Rev. B 68 033201
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[16] Monkhorst H J,Pack J D1976 Phys. Rev. B 13 5188
[17] Wang Y X,Arai M,Sasaki T,Wang C L 2006 Phys. Rev. B 73 035411
[18] Zhang H Z,Wang S Q 2007 Acta Mater. 55 4645
[19] Xu G G,Wu Q Y,Zhang J M,Chen Z G,Huang Z G 2009 Acta Phys. Sin. 58 1924 (in Chinese) [许桂贵、 吴青云、 张健敏、 陈志高、 黄志高 2009 物理学报 58 1924]
[20] Yang C,Yang C 2009 Acta Phys. Sin. 58 5302 (in Chinese) [杨 冲、杨 春2009物理学报 58 5302]
[21] Wu H L, Zhao X Q, Gong S K 2010 Acta Phys. Sin. 59 515(in Chinese)[吴红丽、赵新青、宫声凯2010物理学报 59 515]
[22] Ching W Y,Mo S D,Ouyang L Z,Rulis P 2002 J. Am. Ceram. Soc. 85 75
[23] Zhang R F,Sheng S H,Veprek S 2007 Appl. Phys. Lett. 90 191903
[24] Mulliken R S 1955 J. Chem. Phys. 23 1833
[25] Xu H H,Liu X Y,He Y H,Fan C,Du G,Sun A D,Han R Q,Kang J F 2010 Chin. Phys. B 19 014601
[26] Ying M J,Zhang P,Du X L 2009 Chin. Phys. B 18 275
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[1] Riedel R,Mera G,Hauser R,Klonczynski A 2006 J. Ceram. Soc. Jpn. 114 425
[2] Clark S J,Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[3] Xu P S,Li Y H,Pan H B 2005 Acta Phys. Sin. 54 5824 (in Chinese) [徐彭寿、 李拥华、 潘海斌 2005 物理学报 54 5824]
[4] Riedel R,Harvath-bordon E,Kleebe H J,Kroll P,Miehe G,Aken P A,Lauterbach S J 2007 Chin. Ceram. Soc. 35 964
[5] Haluschka C,Kleebe H J,Franke R,Riedel R 2000 J. Eur. Ceram. Soc. 20 1355
[6] Uhlig H,Friess M,Lamparter P,Steeb S 1998 J. Appl. Phys. 83 5714
[7] Badzain A 2002 J. Am. Ceram. Soc. 85 16
[8] Chen K H,Chen C K,Wei C Y,Chen L C,Fan C W,Kuo P F,Chen Y F,Huang Y S 1999 Thin Solid Films 356 205
[9] Chen L C,Yang C Y,Bhusari D M,Chen K H,Lin M C,Chuang T J 1996 Diamond Relat. Mater. 5 514
[10] Riedel R,Kroke E,Greiner A,Gabriel A O,Ruwisch L,Nicolich J 1998 Chem. Mater. 10 2964
[11] Riedel R,Greiner A,Miehe G,Dressler W,Fuess H,Bill J, Aldinger F 1997 Angew. Chem. Int. Ed. Engl. 36 603
[12] Kroll P,Riedel R,Hoffmann R 1999 Phys. Rev. B 60 3126
[13] Lowther J E,Amkreutz M,FrauenheimT,Kroke E,Riedel R 2003 Phys. Rev. B 68 033201
[14] Amadon B,Finocchi F 1999 Eur. Phys. J. B 11 207
[15] Segall M D,Lindan P J D,Probert M J,Pichard C J,Hasnip P J,
[16] Monkhorst H J,Pack J D1976 Phys. Rev. B 13 5188
[17] Wang Y X,Arai M,Sasaki T,Wang C L 2006 Phys. Rev. B 73 035411
[18] Zhang H Z,Wang S Q 2007 Acta Mater. 55 4645
[19] Xu G G,Wu Q Y,Zhang J M,Chen Z G,Huang Z G 2009 Acta Phys. Sin. 58 1924 (in Chinese) [许桂贵、 吴青云、 张健敏、 陈志高、 黄志高 2009 物理学报 58 1924]
[20] Yang C,Yang C 2009 Acta Phys. Sin. 58 5302 (in Chinese) [杨 冲、杨 春2009物理学报 58 5302]
[21] Wu H L, Zhao X Q, Gong S K 2010 Acta Phys. Sin. 59 515(in Chinese)[吴红丽、赵新青、宫声凯2010物理学报 59 515]
[22] Ching W Y,Mo S D,Ouyang L Z,Rulis P 2002 J. Am. Ceram. Soc. 85 75
[23] Zhang R F,Sheng S H,Veprek S 2007 Appl. Phys. Lett. 90 191903
[24] Mulliken R S 1955 J. Chem. Phys. 23 1833
[25] Xu H H,Liu X Y,He Y H,Fan C,Du G,Sun A D,Han R Q,Kang J F 2010 Chin. Phys. B 19 014601
[26] Ying M J,Zhang P,Du X L 2009 Chin. Phys. B 18 275
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