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Thermodynamic stability and electronic properties of F‐ and Cl‐terminated diamond
Author(s) -
Tiwari Amit K.,
Goss J. P.,
Briddon P. R.,
Wright N. G.,
Horsfall A. B.,
Jones R.,
Pinto H.,
Rayson M. J.
Publication year - 2012
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201200025
Subject(s) - diamond , halogen , chemical stability , electron affinity (data page) , chemical physics , electron , adsorption , range (aeronautics) , hydrogen , materials science , chemistry , nanotechnology , molecule , physics , organic chemistry , alkyl , quantum mechanics , composite material
The chemical termination of diamond has important consequences for its electrical and chemical properties. Despite the impressive potential for various scientific and technological applications, halogen termination of diamond is not fully understood. We find using first principle atomistic simulation that 100% fluorinated diamond (100) surface exhibit a chemically stable positive electron affinity of 2.13 eV, whereas 100% chlorination is energetically unfavourable. The positive electron affinity of halogenated diamond generally increases with increasing surface coverage. For mixed halogen and hydrogen termination, a wide range of negative and positive electron affinities can be achieved theoretically by varying the relative concentrations of adsorbed species.