Application of two-dimensional materials as anodes for rechargeable metal-ion batteries: A comprehensive perspective from density functional theory simulations
Rechargeable lithium-ion batteries (LIBs) have been serving as one the most critical
components of fast growing technologies, such as the mobile electronic and electrified …
components of fast growing technologies, such as the mobile electronic and electrified …
Half-metallicity and enhanced ferromagnetism in Li-adsorbed ultrathin chromium triiodide
Two-dimensional materials with robust magnetism have been a long-sought goal because
of their potential applications in information technology. Very recently, intrinsic ferromagnetic …
of their potential applications in information technology. Very recently, intrinsic ferromagnetic …
The induction of half-metallicity and enhanced ferromagnetism in a Cr 2 Ge 2 Te 6 monolayer via electron doping and alkali metal adsorption
Two-dimensional (2D) ferromagnetic half-metals hold tremendous potential for use in
nanoelectronics and spintronic devices. However, their experimental realization remains a …
nanoelectronics and spintronic devices. However, their experimental realization remains a …
Adsorption of chloroform on N-doped and Al-doped graphene: A first-principle study
YL Tian, JF Ren, WW Yue, MN Chen, GC Hu… - Chemical Physics …, 2017 - Elsevier
Adsorption properties of chloroform (CHCl 3) on pristine graphene, N-doped graphene and
Al-doped graphene are studied by using density functional theory (DFT) calculations. Our …
Al-doped graphene are studied by using density functional theory (DFT) calculations. Our …
Effects of lithium impurities on electronic and optical properties of graphene nanoflakes: a DFT–TDDFT study
Using the density function theory (DFT) and time-dependent density function theory (TD-
DFT) methods, we investigated the electronic and optical properties of lithium (Li) impurity …
DFT) methods, we investigated the electronic and optical properties of lithium (Li) impurity …
The transport and optoelectronic properties of γ-graphyne-based molecular magnetic tunnel junctions
By cutting γ-graphyne along different directions, two kinds of γ-graphyne nanodots (γ-
GYNDs) can be acquired. In present study, using the γ-GYNDs we theoretically designed …
GYNDs) can be acquired. In present study, using the γ-GYNDs we theoretically designed …
Electronic and optical properties of black phosphorus doped with Au, Sn and I atoms
In this study, the electronic and the optical properties of monolayer black phosphorus (BP)
doped with Gold (Au), Tin (Sn) and Iodine (I) atoms have been investigated by the density …
doped with Gold (Au), Tin (Sn) and Iodine (I) atoms have been investigated by the density …
Electronic properties of zigzag ZnO nanoribbons with hydrogen and magnesium passivations
In this study, the electronic properties of ZnO nanoribbons with zigzag edges (ZZnONr) have
been investigated with Density Functional Theory (DFT). After a geometric optimization, the …
been investigated with Density Functional Theory (DFT). After a geometric optimization, the …
Atomic Intercalation Induced Spin-Flip Transition in Bilayer CrI3
The recent discovery of 2D magnets has induced various intriguing phenomena due to the
modulated spin polarization by other degrees of freedoms such as phonons, interlayer …
modulated spin polarization by other degrees of freedoms such as phonons, interlayer …
Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations
XB Yuan, YL Tian, XW Zhao, WW Yue, GC Hu… - Applied Surface …, 2018 - Elsevier
First principles calculations are used to study the spin polarization properties of benzene
molecule adsorbed on the graphene surface which doped with transition metals including …
molecule adsorbed on the graphene surface which doped with transition metals including …