TY - JOUR
T1 - Origin of band bending at domain boundaries of MoS2
T2 - First-principles study
AU - Kaneko, Tomoaki
AU - Saito, Riichiro
N1 - Funding Information:
The authors would like to thank Professor Y. Miyata for valuable discussion. This work was supported by JSPS KAKENHI Grant Numbers JP25107001 and JP25107005 in Scientific Research on Innovative Area “Science of Atomic Layers”.
Publisher Copyright:
© 2018 The Japan Society of Applied Physics.
PY - 2018/4
Y1 - 2018/4
N2 - Using first-principles calculations based on density functional theory, the energetics and electronic structure of domain boundaries of MoS2, in which the same polar edges face each other, are investigated. We find that the interface model with homoelemental bonds is not energetically preferred in this system. The domain boundaries have defect levels that have wide distributions inside the band gap of MoS2. The upshift (or downshift) of the MoS2 energy band occurs around the domain boundaries when the occupation number of electrons in the defect levels increases (or decreases). The charge transfer of electrons from the graphite substrate plays an important role in band bending, which is observed in the recent experiments by scanning tunneling microscopy/spectroscopy.
AB - Using first-principles calculations based on density functional theory, the energetics and electronic structure of domain boundaries of MoS2, in which the same polar edges face each other, are investigated. We find that the interface model with homoelemental bonds is not energetically preferred in this system. The domain boundaries have defect levels that have wide distributions inside the band gap of MoS2. The upshift (or downshift) of the MoS2 energy band occurs around the domain boundaries when the occupation number of electrons in the defect levels increases (or decreases). The charge transfer of electrons from the graphite substrate plays an important role in band bending, which is observed in the recent experiments by scanning tunneling microscopy/spectroscopy.
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U2 - 10.7567/JJAP.57.04FP09
DO - 10.7567/JJAP.57.04FP09
M3 - Article
AN - SCOPUS:85044470043
VL - 57
JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
SN - 0021-4922
IS - 4
M1 - 04FP09
ER -