Electronic structure of Si-doped BN nanotubes using X-ray photoelectron spectroscopy and first-principles calculation

Chemistry of Materials

Volumn 21, Issue 1, 2009, Pages 136-143

  Cho, Yong Jae ^a,b,c,d,e   Kim, Chang Hyun ^a,b,c,d,e   Kim, Han Sung ^a,b,c,d,e   Park, Jeunghee ^a,b,c,d,e   Choi, Hyun Chul ^a,b,c,d,e   Shin, Hyun Joon ^a,b,c,d,e   Gao, Guohua ^a,b,c,d,e   Kang, Hong Seok ^a,b,c,d,e  

^a TONGJI UNIVERSITY   (China)

^b Korea University   (South Korea)

^c Chonnam National University   (South Korea)

^d Pohang University of Science and Technology (POSTECH)   (South Korea)

^e Jeonju University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; ATOMIC SPECTROSCOPY; BORON; BORON NITRIDE; DOPING (ADDITIVES); ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; NANOTUBES; NITRIDES; PHOTOELECTRICITY; PHOTOIONIZATION; PHOTONS; SILICON; SPECTRUM ANALYSIS;

BAND GAPS; BN NANOTUBES; BONDING STATE; BONDING STRUCTURES; DEFECTIVE STRUCTURES; DOPING STRUCTURES; DOUBLE-WALLED; ELECTRON ENERGY-LOSS SPECTROSCOPIES; FIRST-PRINCIPLES CALCULATIONS; LONE ELECTRON PAIRS; MULTIWALLED BORON NITRIDE NANOTUBES; SI ATOMS; SI-DOPING; THERMAL CHEMICAL VAPOR DEPOSITIONS; VALENCE BAND ANALYSIS; X-RAY ABSORPTIONS; X-RAY PHOTOELECTRON SPECTROSCOPIES;

X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 61849179178     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm802559m     Document Type: Article

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39. It is well known that the LDA underestimates the bandgap. This is the major reason why the band gap (= 1.9 eV) of the pristine (12,0)at(20,0) BNNTs is significantly smaller than that (= 5.6 eV) of the MW BNNTs experimentally observed in this work. However, it should also be noted that the gap decreases with increasing curvature of the tube. DW BNNTs with diameters much larger than those for the (12,0)at(20,0) tube can have a significantly larger band gap. A similar argument holds for Si-doped BNNTs.