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Local structures and electronic structures of HfON thin films: x‐ray absorption fine structure study and first‐principles calculations
Author(s) -
Kim Sung Kwan,
Kim Yangsoo,
No Kwangsoo
Publication year - 2006
Publication title -
x‐ray spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.447
H-Index - 45
eISSN - 1097-4539
pISSN - 0049-8246
DOI - 10.1002/xrs.909
Subject(s) - extended x ray absorption fine structure , thin film , band gap , valence (chemistry) , electronic structure , valence band , absorption (acoustics) , x ray , chemistry , analytical chemistry (journal) , absorption edge , electronic band structure , materials science , atomic physics , crystallography , absorption spectroscopy , optics , condensed matter physics , computational chemistry , optoelectronics , nanotechnology , physics , organic chemistry , chromatography , composite material
The local structures of HfON thin films were analyzed using an extended x‐ray absorption fine structure (EXAFS) study of the Hf L 3 ‐edge and first‐principles calculations. Depending on their composition and atomic configurations, Hf 4 O 5 N 2 [coordination number (CN): 6.25], Hf 4 O 2 N 4 (CN: 5.5) and Hf 4 O 2 N 4 (CN: 5.0) were suggested as the local structures of HfON thin films. Using the suggested local structures, the electronic structures of HfON thin films were calculated. The variations of the valence band were analyzed with the film composition and compared with the experimental valence band. The optical band gaps of HfON thin films were compared with the calculated values. The transition rate for the optical absorption was suggested as another reason for the band gap difference. Copyright © 2006 John Wiley & Sons, Ltd.