TY - JOUR
T1 - A DFT study of the surface charge transfer doping of diamond by chromium trioxide
AU - Xiang, Yang
AU - Jiang, Ming
AU - Xiao, Haiyan
AU - Xing, Kaijian
AU - Peng, Xinxin
AU - Zhang, Sa
AU - Qi, Dong Chen
N1 - Funding Information:
H.Y. Xiao was supported by the NSAF Joint Foundation of China (Grant No. U1530129). D.C. Qi acknowledges the support of the Australian Research Council (Grant No. FT160100207). The theoretical calculations were performed using the supercomputer resources at TianHe-1 located at National Supercomputer Center in Tianjin.
Funding Information:
H.Y. Xiao was supported by the NSAF Joint Foundation of China (Grant No. U1530129 ). D.C. Qi acknowledges the support of the Australian Research Council (Grant No. FT160100207 ). The theoretical calculations were performed using the supercomputer resources at TianHe-1 located at National Supercomputer Center in Tianjin.
Publisher Copyright:
© 2019 Elsevier B.V.
Copyright:
Copyright 2019 Elsevier B.V., All rights reserved.
PY - 2019/12/1
Y1 - 2019/12/1
N2 - In this study, a density functional theory method is employed to investigate the surface charge transfer doping of diamond by chromium trioxide (CrO3) with high electron affinity. Superior surface charge transfer of the hydrogenated diamond surface is demonstrated using CrO3 as an electron acceptor. The charge density difference and Bader charge analysis reveal that the electrons are transferred from the diamond surface to CrO3 molecule, leading to the formation of two-dimensional hole gas, and the holes left in the diamond surface increase the conductivity of the diamond surface. The analysis of electronic structure indicates that areal hole density as large as 9.85 × 1013cm−2 for CrO3-doped diamond surface can be achieved. Besides, the optical absorption near infrared region of the hydrogenated diamond surface is greatly enhanced upon CrO3 doping, which implies that this CrO3-doped diamond surface is a promising candidate for optoelectronic materials. The present study provides an in-depth theoretical understanding of the formation of two-dimensional hole gas on diamond surface induced by a new transition metal oxide, and predicts that the CrO3-doped diamond surface may have important implications in electronic and optoelectronic devices.
AB - In this study, a density functional theory method is employed to investigate the surface charge transfer doping of diamond by chromium trioxide (CrO3) with high electron affinity. Superior surface charge transfer of the hydrogenated diamond surface is demonstrated using CrO3 as an electron acceptor. The charge density difference and Bader charge analysis reveal that the electrons are transferred from the diamond surface to CrO3 molecule, leading to the formation of two-dimensional hole gas, and the holes left in the diamond surface increase the conductivity of the diamond surface. The analysis of electronic structure indicates that areal hole density as large as 9.85 × 1013cm−2 for CrO3-doped diamond surface can be achieved. Besides, the optical absorption near infrared region of the hydrogenated diamond surface is greatly enhanced upon CrO3 doping, which implies that this CrO3-doped diamond surface is a promising candidate for optoelectronic materials. The present study provides an in-depth theoretical understanding of the formation of two-dimensional hole gas on diamond surface induced by a new transition metal oxide, and predicts that the CrO3-doped diamond surface may have important implications in electronic and optoelectronic devices.
KW - Diamond surface
KW - Optical properties of diamond
KW - P-type doping
KW - Surface charge transfer doping
KW - Transition metal oxides
UR - http://www.scopus.com/inward/record.url?scp=85070865513&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2019.143604
DO - 10.1016/j.apsusc.2019.143604
M3 - Article
AN - SCOPUS:85070865513
SN - 0169-4332
VL - 496
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 143604
ER -