Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si(100)-(2×1) Surface
TANG Chun-Mei1,2, DENG Kai-Ming1,2, CHEN Xuan1,2, XIAO Chuan-Yun1,2, LIU Yu-Zhen1,2, LI Qun-Xiang2
1Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 2100942Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026
Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si(100)-(2×1) Surface
TANG Chun-Mei1,2, DENG Kai-Ming1,2, CHEN Xuan1,2, XIAO Chuan-Yun1,2, LIU Yu-Zhen1,2, LI Qun-Xiang2
1Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 2100942Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026
摘要The structural and electronic properties of the 0.5ML-terminated allyl mercaptan (ALM)/Si(100)-(2×1) surface are studied using the density functional method. The calculated absorption energy of the ALM molecule on the 0.5ML-terminated ALM/Si(100)-(2×1) surface is 3.36eV, implying that adsorption is strongly favorable. The electronic structure calculations show that the ALM/Si(100)-(2×1), the clean Si(100)-(2×1), and the fully-terminated H/Si(100)-(2×1) surfaces have the nature of an indirect band gap semiconductor. The highest occupied molecular orbital is dominated by the ALM, confirming the mechanism proposed by Hossain for its chain reaction.
Abstract：The structural and electronic properties of the 0.5ML-terminated allyl mercaptan (ALM)/Si(100)-(2×1) surface are studied using the density functional method. The calculated absorption energy of the ALM molecule on the 0.5ML-terminated ALM/Si(100)-(2×1) surface is 3.36eV, implying that adsorption is strongly favorable. The electronic structure calculations show that the ALM/Si(100)-(2×1), the clean Si(100)-(2×1), and the fully-terminated H/Si(100)-(2×1) surfaces have the nature of an indirect band gap semiconductor. The highest occupied molecular orbital is dominated by the ALM, confirming the mechanism proposed by Hossain for its chain reaction.
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2009, Vol. 26 
