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采用密度泛函计算方法, 研究了二维单层硅Si6H4Ph2的稳定性及其电子结构. 通过对纯硅纳米片Si6、加氢钝化的硅纳米片Si6H6以及添加苯基钝化的硅纳米片Si6H4Ph2对比研究, 揭示了Si6H4Ph2的稳定性机理. 通过电子结构研究, 发现Si6H4Ph2与Si6H6类似, 显示间接带隙半导体性质.
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关键词:
- 单层硅Si6H4Ph2 /
- 稳定性 /
- 电子结构 /
- 密度泛函
The stability and electronic structure of Si6H4Ph2 are investigated by a comparative study of pure silicon nanosheet Si6, hydrogen-passivated silicon nanosheet Si6H6 and phenyl-passivated silicon nanosheet Si6H4Ph2 using density functional calculations. The mechanism on the stability of Si6H4Ph2 is elucidated. In addition, by examining the electronic structures of Si6H6 and Si6H4Ph2, we find the they both behave like an indirect gap semiconductor with a quite large gap.-
Keywords:
- single layer Si6H4Ph2 /
- stability /
- electronic structure /
- density functional calculations
- PACS:
68.03.Hj (Liquid surface structure: measurements and simulations) 68.65.-k (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties) 73.90.+f (Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) [1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2006 Nature 438 197
[3] Morishita T, Russo S P, Sook I K, Spencer M J S, Nishio K, Mikami M 2010 Phys. Rev. B 82 045419
[4] Nakano H, Mitsuoka T, Harada M, Horibuchi K, Nozaki H, Takahashi N, Nonaka T, Seno Y, Nakamura H 2006 Angew. Chem. 45 6303
[5] Yusuke S, Hirotaka O, Takuya M, Takeshi M, Koji N, Toshiaki O, Hideyuki N 2011 J. Am. Chem. Soc. 132 5946
[6] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[7] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[8] Wu H P, Chen D G, Huang D C, Deng K M 2012 Acta Phys. Sin. 61 037101 (in Chinese) [吴海平, 陈栋国, 黄德财, 邓开明 2012 物理学报 61 037101]
[9] Blochl P E 1994 Phys. Rev. B 50 17953
[10] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[11] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12] Cahangirov S, Topsakal M, Akturk E, Sahin H, Ciraci S 2009 Phys. Rev. Lett. 102 236804
[13] Dahn J R, Way B M, Fuller E 1993 Phys. Rev. B 48 17872
期刊类型引用(5)
1. 许鹏飞，公徐路，李毅伟，靳艳飞. 含记忆阻尼函数的周期势系统随机共振. 物理学报. 2022(08): 32-42 . 
百度学术2. 靳艳飞，王贺强. 加性和乘性三值噪声激励下周期势系统的动力学分析. 力学学报. 2021(03): 865-873 . 百度学术3. 张刚，徐浩，张天骐. 二维双阱势系统随机共振机理研究及应用. 振动与冲击. 2021(12): 15-22 . 百度学术4. 徐浩，张刚，张天骐. 采用形变周期势系统的轴承故障诊断方法. 西安交通大学学报. 2020(08): 77-83 . 百度学术5. 刘运江，王辅忠，刘露. levy噪声背景下级联系统中弱信号的提取. 计算机测量与控制. 2019(01): 190-194 . 百度学术其他类型引用(3)
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[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2006 Nature 438 197
[3] Morishita T, Russo S P, Sook I K, Spencer M J S, Nishio K, Mikami M 2010 Phys. Rev. B 82 045419
[4] Nakano H, Mitsuoka T, Harada M, Horibuchi K, Nozaki H, Takahashi N, Nonaka T, Seno Y, Nakamura H 2006 Angew. Chem. 45 6303
[5] Yusuke S, Hirotaka O, Takuya M, Takeshi M, Koji N, Toshiaki O, Hideyuki N 2011 J. Am. Chem. Soc. 132 5946
[6] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[7] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[8] Wu H P, Chen D G, Huang D C, Deng K M 2012 Acta Phys. Sin. 61 037101 (in Chinese) [吴海平, 陈栋国, 黄德财, 邓开明 2012 物理学报 61 037101]
[9] Blochl P E 1994 Phys. Rev. B 50 17953
[10] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[11] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12] Cahangirov S, Topsakal M, Akturk E, Sahin H, Ciraci S 2009 Phys. Rev. Lett. 102 236804
[13] Dahn J R, Way B M, Fuller E 1993 Phys. Rev. B 48 17872
期刊类型引用(5)
1. 许鹏飞，公徐路，李毅伟，靳艳飞. 含记忆阻尼函数的周期势系统随机共振. 物理学报. 2022(08): 32-42 . 百度学术2. 靳艳飞，王贺强. 加性和乘性三值噪声激励下周期势系统的动力学分析. 力学学报. 2021(03): 865-873 . 百度学术3. 张刚，徐浩，张天骐. 二维双阱势系统随机共振机理研究及应用. 振动与冲击. 2021(12): 15-22 . 百度学术4. 徐浩，张刚，张天骐. 采用形变周期势系统的轴承故障诊断方法. 西安交通大学学报. 2020(08): 77-83 . 百度学术5. 刘运江，王辅忠，刘露. levy噪声背景下级联系统中弱信号的提取. 计算机测量与控制. 2019(01): 190-194 . 百度学术其他类型引用(3)
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