Structural Features of Boron-Doped Si(113) Surfaces Simulated by ab initio Calculations
LIAO Long-Zhong1, LIU Zheng-Hui2, ZHANG Zhao-Hui1
1State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 1008712Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215123
Structural Features of Boron-Doped Si(113) Surfaces Simulated by ab initio Calculations
LIAO Long-Zhong1;LIU Zheng-Hui2;ZHANG Zhao-Hui1
1State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 1008712Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215123
摘要Based on ab initio calculations, boron-doped Si(113) surfaces have been simulated and atomic structures of the surfaces have been proposed. It has been determined that surface features of empty and filled states that are separately localized at pentamers and adatoms indicates a low surface density of B atoms, while it is attributed to heavy doping of B atoms at the second layer that pentamers and adatoms are both present in an image of scanning tunnelling microscopy. B doping at the second layer should be balanced by adsorbed B or Si atoms beside the adatoms and inserted B interstitials below the adatoms.
Abstract：Based on ab initio calculations, boron-doped Si(113) surfaces have been simulated and atomic structures of the surfaces have been proposed. It has been determined that surface features of empty and filled states that are separately localized at pentamers and adatoms indicates a low surface density of B atoms, while it is attributed to heavy doping of B atoms at the second layer that pentamers and adatoms are both present in an image of scanning tunnelling microscopy. B doping at the second layer should be balanced by adsorbed B or Si atoms beside the adatoms and inserted B interstitials below the adatoms.
(Scanning tunneling microscopy (including chemistry induced with STM))
引用本文:
LIAO Long-Zhong;LIU Zheng-Hui;ZHANG Zhao-Hui. Structural Features of Boron-Doped Si(113) Surfaces Simulated by ab initio Calculations[J]. 中国物理快报, 2008, 25(6): 2177-2180.
LIAO Long-Zhong, LIU Zheng-Hui, ZHANG Zhao-Hui. Structural Features of Boron-Doped Si(113) Surfaces Simulated by ab initio Calculations. Chin. Phys. Lett., 2008, 25(6): 2177-2180.
[1] Robertson L S, Jones K S et al 2000 J. Appl. Phys. 87 2910 [2] Omi H and Ogino T 1997 Appl. Phys. Lett. 712163 [3] Mussig H J, Dabrowski J et al 2001 Microelectron.Engin. 56 195 [4] Lyo I W, Kaxiras E and Avouris P 1989 Phys. Rev.Lett. 63 1261 [5] Liu Z H, Zhang Z H and Zhu X 2008 Phys. Rev. B 77 035322 [6] Zhang Z H, Sumitomo K J and Lin F 2005 Ultramicroscopy 105 16 [7] Zhang Z H and Sumitomo K J 2005 Surf. Sci. 57683 [8] Dabrowski J, Mussig H J and Wolff G J 1997 J. Vac.Sci. Technol. B 13 1597 [9] Laracuente A, Erwin S C and Whitman L J 1998 Phys.Rev. Lett. 81 5177 [10] Segll M D, Lindan P J D, et al 2002 J. Phys.:Condens. Matter 14 2717 [11] Perdew J P, Bruke K and Wang Y 1996 Phys. Rev. B 54 16533 [12] Monkhorst H J and Pack J D 1976 Phys. Rev. B 12 5188 [13] Tersoff J and Hamann D R 1983 Phys. Rev. Lett. 50 1998 [14] Hibino H and Ogino T 1997 Phys. Rev. B 6 409
2008, Vol. 25 
