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Total Energy Calculations for Silane Dissociative Chemisorption onto Si(100) and Si(111) Surfaces
Author(s) -
Lm JyhShing,
Kuo YuTzu,
Chen JiCheng,
Lee MingHsien
Publication year - 2000
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200000120
Subject(s) - chemistry , chemisorption , pseudopotential , silane , dangling bond , adsorption , silanes , silicon , density functional theory , atomic physics , computational chemistry , physics , organic chemistry
Total energy calculations based on density functional theory in connection with generalized gradient approximation (GGA) and norm‐conserving optimized pseudopotential approximation have been used to investigate the silane chemisorption onto Si(111) and Si(100) surfaces. Firstly, the calculated relaxed surface structure of Si(100)‐(2×2) has a different dangling bonds environment from that of the calculated relaxed surface structure of Si(111)‐(1×1). Secondly, our calculated results indicate that SiH 4 chemisorption onto both Si(100)‐(2×2) and Si(111)‐(1×1) surfaces are energetically favorable and they lead to the formation of SiH 3 and H adsorbed on the Si=Si dimer, i.e. Si(100)‐(2×2)(SiH 3 :H) and the surface dihydride SiH 2 and 2H, i.e. Si(111)‐(1×1)(SiH 2 :2H), respectively. Finally, the increase of dangling bond density and the absence of adatom backbond breaking are probably two of the key factors controlling the distinct increase in reaction probability for dissociative chemisorption of SiH 4 onto Si(111)‐(7×7) due to Si(111)‐(7×7) ↔ Si(111)‐(1×1) phase transition at surface temperature greater than 800°C.