Density-matrix functional method for electronic properties of impurities

2001 ◽  
Vol 63 (11) ◽  
Author(s):  
R. G. Hennig ◽  
A. E. Carlsson
Keyword(s):  
Density Matrix ◽  
Electronic Properties ◽  
Functional Method

Theoretical Study of CN Radicals Chemisorption on the Electronic Properties of BC2N Nanotube

2017 ◽  
Vol 48 ◽  
pp. 38-48 ◽  
Author(s):  
Batoul Makiabadi ◽  
Mohammad Zakarianezhad ◽  
Shahin Mohammadzamani
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Band Gap Energy ◽  
Functional Method ◽  
Basis Set ◽  
Hybrid Density Functional ◽  
Cn Radicals ◽  
Covalent Nature

In this work, we have investigated the adsorption behavior of the CN radicals on electronic properties of BC2N nanotube (BC2NNT) by means of the B3LYP hybrid density functional method using 6-31G(d) basis set. The results show that CN radicals can be chemically adsorbed on the nanotube. Based on the energy analysis, the most stable position of CN radical on the nanotube is C1 site. Also, the C-side complexes are more stable than the N-side complexes. We investigated the effects of CN radicals adsorption on the electronic properties of the BC2N nanotube. According to our calculations, band gap energy of the BC2NNT decreases with increasing the number of CN radicals. It is predicted that the conductivity and reactivity of nanotube increase by increasing the number of CN radicals. Based on the NBO analysis, in all complexes charge transfer occurs from nanotube to CN radical. The AIM results show that, the Xtube…YCN interaction has covalent nature. Generally, The BC2N nanotube can be used to as sensor for nanodevice applications.

Crystal Structure and Electronic Properties of Graphite-Like C7N Phase from First-Principles Calculations

2011 ◽  
Vol 268-270 ◽  
pp. 940-945
Author(s):  
Qian Ku Hu ◽  
Hai Yan Han ◽  
Hai Yan Wang ◽  
Qing Hua Wu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Method ◽  
Functional Method ◽  
Stable Phase ◽  
Ambient Conditions ◽  
Electronic Band ◽  
Structural And Electronic Properties

The structural and electronic properties of graphite-like C7N compound have been calculated by using first-principles pseudopotential density functional method for ten possible C7N configurations, which are deduced from graphite and hexagonal boron nitride unit cell. The calculated total energy results show that the configuration C7N-I with AA stacking sequence along the c-axis based on hexagonal BN structure has been shown to be the most stable structure. From the calculated electronic band structures and electron density of states, the monolayer and bulk phase of C7N are expected to show insulating and metal states, respectively. The graphite-like C7N phases have been predicted to be a stable phase at ambient conditions by formation energy and elastic constant calculations. A critical pressure of about 41 GPa is expected for a synthesis of cubic C7N phase from this graphite-like C7N.

scholarly journals The electronic properties of impurities (N, C, F, Cl and S) in Ag3PO4: A hybrid functional method study

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Yang Huang ◽  
Tai Ma ◽  
Qing-yuan Chen ◽  
Chao Cao ◽  
Yao He
Keyword(s):  
Electronic Properties ◽  
Functional Method ◽  
Hybrid Functional

DFT STUDY OF CO2 ADSORPTION OF CumCon(m+n=2–7) CLUSTERS

2018 ◽  
Vol 25 (07) ◽  
pp. 1950008 ◽  
Author(s):  
PEI-YING HUO ◽  
XIU-RONG ZHANG ◽  
ZHI-CHENG YU ◽  
KUN GAO ◽  
JUN ZHU
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Chemical Stability ◽  
Adsorption Energy ◽  
Density Functional ◽  
Theoretical Study ◽  
Co2 Adsorption ◽  
Density Functional Method ◽  
Functional Method ◽  
Chemical Activity

A theoretical study was carried out of CO2 adsorption on CumCon(2[Formula: see text]7) clusters using density functional method. Generally CO2 are located at top or bridge sites, while CO2 of Cu2Co4CO2, Co6CO2 and Cu2Co5CO2 clusters are absorbed at hollow sites. Co3CO2 and CuCo2CO2 clusters are more stable than their neighbors, while Cu2CO2 and Cu6CO2 clusters display stronger chemical stability. After adsorption, CO2 is activated with the elongation of the C–O bond owing to electrons transfer from Cu–Co clusters to 2[Formula: see text] anti-bonding orbit of CO2. More charge transfer often corresponds to longer C–O bond and larger adsorption energy, and the chemical activity is stronger correspondingly. Magnetic and electronic properties are also discussed.

Structural properties of GaAs/InGaAs/GaAs (001) and InGaAs/GaAs (001) heterostructures and correlation with electronic properties

1990 ◽  
Vol 48 (4) ◽  
pp. 602-603
Author(s):  
J.M. Bonar ◽  
R. Hull ◽  
R. Malik ◽  
R. Ryan ◽  
J.F. Walker
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Gaas Substrate ◽  
Critical Thickness ◽  
Lattice Mismatch ◽  
Band Offset ◽  
Misfit Dislocations ◽  
Gaas Substrates ◽  
Gaas Structure ◽  
Low X

In this study we have examined a series of strained heteropeitaxial GaAs/InGaAs/GaAs and InGaAs/GaAs structures, both on (001) GaAs substrates. These heterostructures are potentially very interesting from a device standpoint because of improved band gap properties (InAs has a much smaller band gap than GaAs so there is a large band offset at the InGaAs/GaAs interface), and because of the much higher mobility of InAs. However, there is a 7.2% lattice mismatch between InAs and GaAs, so an InxGa1-xAs layer in a GaAs structure with even relatively low x will have a large amount of strain, and misfit dislocations are expected to form above some critical thickness. We attempt here to correlate the effect of misfit dislocations on the electronic properties of this material.The samples we examined consisted of 200Å InxGa1-xAs layered in a hetero-junction bipolar transistor (HBT) structure (InxGa1-xAs on top of a (001) GaAs buffer, followed by more GaAs, then a layer of AlGaAs and a GaAs cap), and a series consisting of a 200Å layer of InxGa1-xAs on a (001) GaAs substrate.

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