First-principles study of Cu adsorption on vacancy-defected/Au-doped graphene

2018 ◽  
Vol 32 (11) ◽  
pp. 1850139 ◽  
Author(s):  
Yang Liu ◽  
Libao An ◽  
Liang Gong
Keyword(s):  
First Principles ◽  
Population Analysis ◽  
First Principles Calculation ◽  
Matrix Composites ◽  
Mulliken Population ◽  
Vacancy Defects ◽  
Subsequent Investigation ◽  
Doped Graphene ◽  
The Stability ◽  
P Type

To enhance the interaction between Cu and graphene in graphene reinforced Cu matrix composites, the first principles calculation was carried out to study the adsorption of Cu atoms on graphene. P-type doping and n-type doping were formed, respectively, on vacancy-defected and Au-doped graphene based on band structure analysis, and this was verified by subsequent investigation on density of states. A computation on charge transfer confirmed that p-type doping could promote the electron transport between Cu and graphene, while n-type doping would prevent it. In addition, adsorption energy and Mulliken population analysis revealed that both vacancy defects and Au doping could improve the stability of the Cu–graphene system. The research conducted in this paper provides useful guidance for the preparation of Cu/graphene composites.

scholarly journals First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 649 ◽  
Author(s):  
Zhou Fan ◽  
Min Hu ◽  
Jianyi Liu ◽  
Xia Luo ◽  
Kun Zhang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Theoretical Calculations ◽  
Population Analysis ◽  
First Principles Calculation ◽  
Graphene Composite ◽  
Subsequent Investigation ◽  
Doped Graphene ◽  
Composite Filler ◽  
P Type

To enhance the wettability between Ag atoms and graphene of graphene-reinforced silver-based composite filler, the adsorption behavior of Ag atoms on graphene was studied by first-principles calculation. This was based on band structure analysis, both p-type doping and n-type doping form, of the vacancy-defected and Ce-doped graphene. It was verified by the subsequent investigation on the density of states. According to the charge transfer calculation, p-type doping can promote the electron transport ability between Ag atoms and graphene. The adsorption energy and population analysis show that both defect and Ce doping can improve the wettability and stability of the Ag-graphene system. Seen from these theoretical calculations, this study provides useful guidance for the preparation of Ag-graphene composite fillers.

scholarly journals Critical Thermodynamic Conditions for the Formation of p-Type β-Ga2O3 with Cu Doping

Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5161
Author(s):  
Chuanyu Zhang ◽  
Zhibing Li ◽  
Weiliang Wang
Keyword(s):  
Oxygen Partial Pressure ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Third Generation ◽  
Cu Doping ◽  
Thermodynamic Conditions ◽  
The Stability ◽  
P Type ◽  
Formation Energies

As a promising third-generation semiconductor, β-Ga2O3 is facing bottleneck for its p-type doping. We investigated the electronic structures and the stability of various Cu doped structures of β-Ga2O3. We found that Cu atoms substituting Ga atoms result in p-type conductivity. We derived the temperature and absolute oxygen partial pressure dependent formation energies of various doped structures based on first principles calculation with dipole correction. Then, the critical thermodynamic condition for forming the abovementioned substitutional structure was obtained.

scholarly journals Effects of Defects and Doping on an Al Atom Adsorbed on Graphene: A First-Principles Investigation

Coatings ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 131
Author(s):  
Xiaoshuang Dai ◽  
Tao Shen ◽  
Jiaojiao Chen ◽  
Hongchen Liu
Keyword(s):  
Optical Absorption ◽  
First Principles ◽  
Theoretical Basis ◽  
Optoelectronic Devices ◽  
Red Shift ◽  
First Principles Calculation ◽  
Future Application ◽  
Pristine Graphene ◽  
Doped Graphene ◽  
The Stability

In order to enhance the interaction between an Al atom and graphene in graphene-reinforced aluminum-based composites, the method of first-principles calculation was used to investigate the adsorption behavior of Al atoms on graphene. Our calculations indicate that defective and doped graphene are energetically favored for Al atom adsorption compared with pristine graphene. The adsorption effects show that both defects and doping can improve the stability of the Al–graphene system. Furthermore, it was also found that defects and doping lead to a red-shift of the highest optical absorption peaks. The results of the investigation provide a theoretical basis for the future application of graphene-reinforced aluminum-based composites in optical and optoelectronic devices.

scholarly journals Anion ordering and vacancy defects in niobium perovskite oxynitrides

2021 ◽  
Vol 2 (7) ◽  
pp. 2398-2407
Author(s):  
Joshua J. Brown ◽  
Youxiang Shao ◽  
Zhuofeng Ke ◽  
Alister J. Page
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Vacancy Defects ◽  
The Stability

First-principles calculations predict the stability and mobility of vacancy defects in niobium perovskite oxynitrides, aiding defect engineering for enhanced photocatalysis.

Electric Field Controlled Separation and Capture of CO2 over S-Doped Graphene: A First-Principles Calculation

2021 ◽  
Vol 43 (6) ◽  
pp. 623-623
Author(s):  
Jingyi Shan Jingyi Shan ◽  
Xiangling Wang Xiangling Wang ◽  
Junkai Wang Junkai Wang ◽  
Shixuan Zhang Shixuan Zhang ◽  
Qianku Hu and Aiguo Zhou Qianku Hu and Aiguo Zhou
Keyword(s):  
Electric Field ◽  
Adsorption Energy ◽  
Greenhouse Effect ◽  
First Principles ◽  
Applied Electric Field ◽  
Density Functional ◽  
Selective Adsorption ◽  
First Principles Calculation ◽  
Combustion Gases ◽  
Doped Graphene

The selective adsorption and capture of CO2 from post-combustion gases carries huge significance for the reduction of greenhouse effect. In this research, the computations of density functional are performed to investigate the CO2 selective adsorption of S-doped graphene in thrall to applied electric field (E-F). Introducing the applied E-F, the adsorption between S-doped graphene and CO2 is strong chemisorption, and CO2 can be effectively captured. Removing the applied E-F, the adsorption restores to physisorption and CO2 is easily desorbed. Therefore, the CO2 seize and clearing can be realized merely by controlling the E-F. Besides, the adsorption energy of N2 (H2O) on S-decorated graphene is positive when introduce the applied E-F. The results demonstrated that S-doped graphene can selectively adsorb CO2 from the post-combustion gases by controlling the E-F.

Investigation of vacancy defects and substitutional doping in AlSb monolayer with double layer honeycomb structure: a first-principles calculation

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
M. Faraji ◽  
Siavash Karbasizadeh ◽  
Hamad R. Jappor ◽  
Abdolhosseini Sarsari ◽  
...  
Keyword(s):  
Formation Energy ◽  
Bulk Material ◽  
Functional Method ◽  
Honeycomb Structure ◽  
First Principles Calculation ◽  
Ferromagnetic Behavior ◽  
Hybrid Functional ◽  
Vacancy Defects ◽  
Substitutional Doping ◽  
The Stability

Abstract The experimental knowledge of the AlSb monolayer is largely based on the recent publication [Le Qin et al., ACS Nano 2021, 15, 8184], where this monolayer was recently synthesized. Therefore, the aim of our research is to consequently explore the effects of substitutional doping and vacancy point defects on the electronic and magnetic properties of the novel hexagonal AlSb monolayer. Besides experimental reports, the phonon band structure and cohesive energy calculations confirm the stability of the AlSb monolayer. Its direct bandgap has been estimated to be 0.9 eV via the hybrid functional method (HSE), which is smaller than the value of 1.6 eV of bulk material. The majority of vacancy defects and substitutional dopants change the electronic properties of the AlSb monolayer from semiconducting to metallic. Moreover, the Mg_Sb impurity has demonstrated the addition of ferromagnetic behavior to the material. It is revealed through the calculation of formation energy that in Al-rich conditions, the vacant site of V_Sb is the most stable, while in Sb-rich circumstances the point defect of V_Al gets the title. The formation energy has also been calculated for the substitutional dopants, showing relative stability of the defected structures. We undertook this theoretical study to inspire many experimentalists to focus their efforts on AlSb monolayer growth incorporating different impurities. It has been shown here that defect engineering is a powerful tool to tune the properties of novel AlSb two-dimensional monolayer for advanced nanoelectronic applications.

Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters

2019 ◽  
Vol 33 (22) ◽  
pp. 1950254 ◽  
Author(s):  
Zhi Li ◽  
Zhen Zhao ◽  
Qi Wang ◽  
Tong-Tong Shi
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Steel Industry ◽  
Population Analysis ◽  
Total Spin ◽  
Spontaneous Generation ◽  
Mulliken Population ◽  
Electronic And Magnetic Properties ◽  
Homo Lumo

To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn5S2 isomers. The Mn2S, Mn2S2 clusters are more stable than their neighbors. However, the MnS, S2, and Mn5I2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn6S clusters is the largest. For the Mn[Formula: see text]S2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn2S2 cluster is the largest.

First-Principles Calculation for Improving Room Temperature Ductility of B2-NiAl by Fe

2011 ◽  
Vol 327 ◽  
pp. 94-99
Author(s):  
Yu Xiang Lu ◽  
Guo Liang Qi ◽  
Liang Cheng
Keyword(s):  
First Principles ◽  
Room Temperature ◽  
Nearest Neighbor ◽  
Function Theory ◽  
Population Analysis ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Room Temperature Ductility ◽  
The Impact

Generalized gradient approximation (GGA) of the density function theory (DFT) was applied to calculate many properties including density of states, population analysis and electron density in NiAl and NiAl(Fe) to investigate the mechanism of improving room temperature ductility of B2-NiAl by Fe. It was shown that the strong bond to Al p and Ni d hybridization, which leads to the embrittlement of B2-NiAl at room temperature. Addition of Fe, which is beneficial to improve ambient ductility of B2-NiAl, weakens the impact of the bond to Al p and Ni d hybridization and enhances the interaction among next-nearest-neighbor Ni atoms to make the charge distribution uniform along <100>.

Site Preference of Refractory Elements in Ni-Based Single-Crystal Superalloys Alloying with Ru: From First Principles

2012 ◽  
Vol 554-556 ◽  
pp. 3-12
Author(s):  
Jian Jun Cui ◽  
Fei Sun ◽  
Jian Xin Zhang
Keyword(s):  
Binding Energy ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculation ◽  
Partial Density ◽  
Site Preference ◽  
Strengthening Effect ◽  
Mulliken Population ◽  
Calculation Results ◽  
Partitioning Behavior

A first principles calculation method was used to investigate the site preference of Ruthenium (Ru) at the γ/γ′ interface in Ni-based single-crystal superalloys. The calculation results show that the addition of Ru can decrease the total energy and the binding energy of γ/γ′ interface, which may result in an improved microstructure stability of Ni-based single-crystal superalloys. Moreover, by calculation, it is also found that Ru can stabilize both γ and γ′ phases and have a preference for Ni site at the coherent γ/γ′ interface. When Ru substitutes the central Ni at the γ/γ′ interface, a reverse partitioning of W, Re and Cr occurs; while the partitioning behavior of Mo is not affected. The influence of Ru on the partitioning behavior of W, Re and Cr in γ′-Ni3Al was studied by Dmol3 calculation as well. The calculation results show that W, Re and Cr have a preference for Ni site in γ′- Ni3Al with Ru alloying. When Ru substitutes the central Ni atom, the site preference of W, Re and Cr varies accordingly. Furthermore, electronic structure analysis of γ/γ′ interface and γ′-Ni3Al in terms of Mulliken population and partial density of states (PDOS) was performed to understand the alloying mechanism of Ru in Ni-based single-crystal superalloys. The results show that the strengthening effect of Ru alloying is mainly due to the reduction in binding energy of Ru as well as a p-orbital hybridization between Ru and the host atoms.

Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

2012 ◽  
Vol 602-604 ◽  
pp. 870-873 ◽  
Author(s):  
Wei Zhao ◽  
Qing Yuan Meng
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Comparative Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

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