TY - JOUR
T1 - Electronic and photocatalytic properties of modified MoS 2 /graphene quantum dots heterostructures
T2 - A computational study
AU - Li, Ning
AU - Liu, Zhengtang
AU - Hu, Shengliang
AU - Chang, Qing
AU - Xue, Chaorui
AU - Wang, Huiqi
N1 - Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2019/4/15
Y1 - 2019/4/15
N2 - Solar energy absorption and photo-induced charge separation and transfer are crucial to enhance photocatalytic properties. Here, the structural, electronic and photocatalytic properties of graphene quantum dots (GQDs), pure and O, N, S v -modified MoS 2 monolayers, GQDs-based heterostructures have been studied by theoretical calculations based on density functional theory. Compared with the GQDs, the obvious red shifts of the absorption peaks can be observed, the absorption intensities increases evidently, and the typical type-II band alignments can be formed after the construction of the pure, O, N, S v -MoS 2 /GQDs heterostructures, which is beneficial to promote photo-induced charge transfer and more visible light harvesting. Subsequently, it is worth mentioning that N-MoS 2 /GQDs heterostructure also has the lower binding energy and higher absorption in the infrared region and impactful photo-induced electron injection from GQDs to N-MoS 2 surface. Therefore, this work provides an instrumental and promising approach in designing new GQDs-based heterostructures to enhance the solar energy absorption and conversion.
AB - Solar energy absorption and photo-induced charge separation and transfer are crucial to enhance photocatalytic properties. Here, the structural, electronic and photocatalytic properties of graphene quantum dots (GQDs), pure and O, N, S v -modified MoS 2 monolayers, GQDs-based heterostructures have been studied by theoretical calculations based on density functional theory. Compared with the GQDs, the obvious red shifts of the absorption peaks can be observed, the absorption intensities increases evidently, and the typical type-II band alignments can be formed after the construction of the pure, O, N, S v -MoS 2 /GQDs heterostructures, which is beneficial to promote photo-induced charge transfer and more visible light harvesting. Subsequently, it is worth mentioning that N-MoS 2 /GQDs heterostructure also has the lower binding energy and higher absorption in the infrared region and impactful photo-induced electron injection from GQDs to N-MoS 2 surface. Therefore, this work provides an instrumental and promising approach in designing new GQDs-based heterostructures to enhance the solar energy absorption and conversion.
KW - Density functional theory calculations
KW - Light harvesting
KW - Modified MoS /GQDs heterostructures
KW - Photocatalysis
KW - Type-II band alignments
UR - http://www.scopus.com/inward/record.url?scp=85058553857&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2018.12.122
DO - 10.1016/j.apsusc.2018.12.122
M3 - 文章
AN - SCOPUS:85058553857
SN - 0169-4332
VL - 473
SP - 70
EP - 76
JO - Applied Surface Science
JF - Applied Surface Science
ER -