Structural and Electronic Properties, and Pressure-Induced Phase Transition of Layered C5N: a First-Principles Investigation
HU Qian-Ku1,2**, WANG Hai-Yan1, WU Qing-Hua1, HE Ju-Long2, ZHANG Guang-Lei3
1School of Material Science and Engineering, Henan Polytechnic University, Jiaozuo 454003 2State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 3School of Material Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang 050043
Structural and Electronic Properties, and Pressure-Induced Phase Transition of Layered C5N: a First-Principles Investigation
HU Qian-Ku1,2**, WANG Hai-Yan1, WU Qing-Hua1, HE Ju-Long2, ZHANG Guang-Lei3
1School of Material Science and Engineering, Henan Polytechnic University, Jiaozuo 454003 2State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 3School of Material Science and Engineering, Shijiazhuang Tiedao University, Shijiazhuang 050043
摘要Seven layered C5N configurations constructed from hexagonal BN and graphite structures are studied using an ab initio pseudopotential density functional method. The structural and electronic properties, and pressure−induced phase transition are investigated by calculating the total energy, structural parameter, formation energy, elastic constant, band structure and electron density of state. The results show that the three C5N configurations constructed from the h−BN structure are more stable energetically than those four configurations from graphite structure. The C5N−I configuration with the highest symmetry and the AA stacking sequence along the c−axis is the most stable. This structure is stable mechanically and its phase separation is difficult. The C5N phase is expected to have a metallic character. A critical pressure of about 20 GPa is predicted for the synthesis of a monoclinic C5N phase from the layered C5N phase.
Abstract：Seven layered C5N configurations constructed from hexagonal BN and graphite structures are studied using an ab initio pseudopotential density functional method. The structural and electronic properties, and pressure−induced phase transition are investigated by calculating the total energy, structural parameter, formation energy, elastic constant, band structure and electron density of state. The results show that the three C5N configurations constructed from the h−BN structure are more stable energetically than those four configurations from graphite structure. The C5N−I configuration with the highest symmetry and the AA stacking sequence along the c−axis is the most stable. This structure is stable mechanically and its phase separation is difficult. The C5N phase is expected to have a metallic character. A critical pressure of about 20 GPa is predicted for the synthesis of a monoclinic C5N phase from the layered C5N phase.
HU Qian-Ku;**;WANG Hai-Yan;WU Qing-Hua;HE Ju-Long;ZHANG Guang-Lei
. Structural and Electronic Properties, and Pressure-Induced Phase Transition of Layered C5N: a First-Principles Investigation[J]. 中国物理快报, 2011, 28(12): 126101-126101.
HU Qian-Ku, **, WANG Hai-Yan, WU Qing-Hua, HE Ju-Long, ZHANG Guang-Lei
. Structural and Electronic Properties, and Pressure-Induced Phase Transition of Layered C5N: a First-Principles Investigation. Chin. Phys. Lett., 2011, 28(12): 126101-126101.
[1] Liu A Y and Cohen M L 1989 Science 245 841
[2] Teter D M and Hemley R J 1996 Science 271 53
[3] Feng Y P, Lim A T -L, Huang M, Ding F and Zheng J C 2006 Comput. Mater. Sci. 36 65
[4] Ding F and Feng Y P 2004 Comput. Mater. Sci. 30 364
[5] Pradhan G K, Kumar A, Deb S K, Waghmare U V and Narayana C 2010 Phys. Rev. B 82 144112
[6] Lowther J E 1999 Phys. Rev. B 59 11683
[7] Cameron D C 2003 Surf. Coat. Technol. 169 245
[8] Huang S, Terakura K, Ozaki T, Ikeda T, Boero M, Oshima M, Ozaki J and Miyata S 2009 Phys. Rev. B 80 235410
[9] Bai X J, Li J, Cao C B and Hussain S 2011 Mater. Lett. 65 1101
[10] Zhu J, Wei Y, Chen W, Zhao Z and Thomas A 2010 Chem. Commun. 46 6965
[11] Thomas A A, Fischer A, Goettmann F, Antonietti M, Müller J O, Schlögl R and Carlsson J M 2008 J. Mater. Chem. 18 4893
[12] Wang X, Maeda K, Thomas A, Takanabe K, Xin G, Carlsson J M, Domen K and Antonietti M 2009 Nature Mater. 8 76
[13] Wang X, Maeda K, Chen X, Takanabe K, Domen K, Hou Y, Fu X and Antonietti M 2009 J. Am. Chem. Soc. 131 1680
[14] Chen X, Jun Y S, Takanabe K, Maeda K, Domen K, Fu X, Antonietti M and Wang X 2009 Chem. Mater. 21 4093
[15] Sekine T, Kanda H, Bando Y, Yokoyama M and Hojou K 1990 J. Mater. Sci. Lett. 9 1376
[16] Kouvetakis J, Kaner R B, Sattler M L and Bartlett N 1986 J. Chem. Soc. Chem. Commun. 24 1758
[17] Kouvetakis J, Sasaki T, Shen C, Hagiwara R, Lerner M, Krishman K M and Bartlett N 1989 Synth. Met. 34 1
[18] Pang L, Bi J, Bai Y, Qi Y, Zhu H, Wang C, Wu J and Lu C 2008 Mater. Chem. Phys. 112 1124
[19] Kaufman J H and Metin S 1989 Phys. Rev. B 39 13053
[20] Wu Z, Yu Y and Liu X 1996 Appl. Phys. Lett. 68 1291
[21] Sun G, Liu Z Y, He J L, Yu D L and Tian Y J 2007 Chin. Phys. Lett. 24 1092
[22] Zhao J P, Chen Z Y, Yano T, Ooie T and Yoneda M 2001 J. Appl. Phys. 89 1580
[23] Côté M and Cohen M L 1997 Phys. Rev. B 55 5684
[24] Mizuno S, Fujita M and Nakao K 1995 Synth. Met. 71 1869
[25] Sandré É, Pickard C J and Colliex C 2000 Chem. Phys. Lett. 325 53
[26] Ortega J and Sankey O F 1995 Phys. Rev. B 51 2624
[27] Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys. : Condens. Matter 14 2717
[28] Vanderbilt D 1990 Phys. Rev. B 41 7892
[29] Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[30] Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[31] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[32] Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768
[33] Hu Q K, Wu Q H, Ma Y M, Zhang L J, Liu Z Y, He J L, Sun H, Wang H T and Tian Y J 2006 Phys. Rev. B 73 214116
[34] Wu Z, Zhao E, Xiang H, Hao X, Liu X and Meng J 2007 Phys. Rev. B 76 054115
[35] Solozhenko V L, Kurakevych O O, Andrault D, Godec Y L and Mezouar M 2009 Phys. Rev. Lett. 102 015506
[36] Zhang J D and Cheng X L 2011 Comput. Mater. Sci. 50 2249
[37] Jiang C, Lin Z and Zhao Y 2009 Phys. Rev. B 80 184101
[38] Li Q, Wang H, Tian Y J, Xia Y, Cui T, He J L, Ma Y M and Zou G T 2010 J. Appl. Phys. 108 023507
2011, Vol. 28 
