Rh-doped MoSe 2 as a toxic gas scavenger: A first-principles study
Using first-principles theory, we investigated the most stable configuration for the Rh dopant
on a MoSe2 monolayer, and the interaction of the Rh-doped MoSe2 (Rh-MoSe2) monolayer …
on a MoSe2 monolayer, and the interaction of the Rh-doped MoSe2 (Rh-MoSe2) monolayer …
Structures, properties and applications of two-dimensional metal nitrides: from nitride MXene to other metal nitrides
F Zheng, X **: A first-principles study
W Cao, Q Zhao, L Yang, H Cui - Surfaces and Interfaces, 2021 - Elsevier
Based on the first-principles theory, we studied the adsorption behavior of pristine and Ni-
doped MoTe 2 (Ni-MoTe 2) monolayer towards NO x, in order to explore their potentials to …
doped MoTe 2 (Ni-MoTe 2) monolayer towards NO x, in order to explore their potentials to …
Synthesis of few-layer 1T′-MoTe 2 ultrathin nanosheets for high-performance pseudocapacitors
M Liu, Z Wang, J Liu, G Wei, J Du, Y Li, C An… - Journal of Materials …, 2017 - pubs.rsc.org
The synthesis of layered transition metal dichalcogenide nanocrystals with excellent
properties in energy conversion and storage has been well documented in the past several …
properties in energy conversion and storage has been well documented in the past several …
Adsorption of gas molecules on graphene-like InN monolayer: A first-principle study
X Sun, Q Yang, R Meng, C Tan, Q Liang, J Jiang… - Applied Surface …, 2017 - Elsevier
Using first-principles calculation within density functional theory (DFT), we study the gas
(CO, NH 3, H 2 S, NO 2, NO, SO 2) adsorption properties on the surface of single-layer …
(CO, NH 3, H 2 S, NO 2, NO, SO 2) adsorption properties on the surface of single-layer …
Electronic structure and carrier mobility of BC6N/BN van der Waals heterostructure induced by in-plane strains
N Jiang, Y **e, S Wang, Y Song, L Chen, W Han… - Applied Surface …, 2023 - Elsevier
Abstract A novel BC 6 N/BN van der Waals heterostructure is fabricated by stacking a
semiconducting BC 6 N sheet on a hexagonal BN monolayer. Employing first-principles …
semiconducting BC 6 N sheet on a hexagonal BN monolayer. Employing first-principles …
Broadband Light Harvesting from Scalable Two-Dimensional Semiconductor Multi-Heterostructures
Broadband absorption in the visible spectrum is essential in optoelectronic applications that
involve power conversion such as photovoltaics and photocatalysis. Most ultrathin …
involve power conversion such as photovoltaics and photocatalysis. Most ultrathin …