8 Result(s)
within
Article
Wei Quan Tian
-
Article
Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units
The current study has obtained excellent potential nonlinear optical(NLO) materials by combining density functional theory methods with sum-over-states model to predict the second order NLO properties of helic...
-
Article
Theoretical Studies on the Electronic Structure of Nano-graphenes for Applications in Nonlinear Optics
In this work, azulene is introduced into nano-graphene with coronene center to enhance the second-order nonlinear optical (NLO) properties. The sum-over-states(SOS) model based calculations demonstrate that dip.....
-
Article
Open AccessExcitation to defect-bound band edge states in two-dimensional semiconductors and its effect on carrier transport
The ionization of dopants is a crucial process for electronics, yet it can be unexpectedly difficult in two-dimensional materials due to reduced screening and dimensionality. Using first-principles calculation...
-
Article
Open AccessImplementation of Outstanding Electronic Transport in Polar Covalent Boron Nitride Atomic Chains: another Extraordinary Odd-Even Behaviour
A theoretical investigation of the unique electronic transport properties of the junctions composed of boron nitride atomic chains bridging symmetric graphene electrodes with point-contacts is executed through...
-
Article
Open AccessExploring long-wave infrared transmitting materials with AxBy form: First-principles gene-like studies
Long-wave infrared (8–12 μm) transmitting materials play critical roles in space science and electronic science. However, the paradox between their mechanical strength and infrared transmitting performance ser...
-
Article
DFT study of Pt7-x Rux (x = 0, 1, 2, 3) clusters and their interactions with CO
Density functional theory based calculations are performed to study structures and properties of coupled tetragonal pyramid (CTP) Pt7 based Pt7−x Ru x (x = 1, 2,...
-
Article
Structures, stabilities, aromaticity, and electronic properties of C66 fullerene isomers, anions (C66 2−, C66 4−, C66 6−), and metallofullerenes (Sc2@C66)
Among all the 4478 classical isomers of C66, C66(C s :0060) with the lowest number of pentagon–pentagon fusions was predicted to be the most stable isome...
-
Article
Theoretical explorations on the armchair BN nanotube with defects
A systematic study of armchair boron nitride nanotubes (BNNTs) with defects has been carried out within density functional theory. The effect brought by the defects is localized. The defect sites have major co...
