scholarly journals Highly selective adsorption on WX2 (X=S, Se, Te) monolayer and effect of strain engineering: A DFT Study

2021 ◽  
Author(s):  
Jian Ren
Keyword(s):  
First Principles ◽  
Selective Adsorption ◽  
Physical Adsorption ◽  
Energy Charge ◽  
Strain Engineering ◽  
Adsorption Effect ◽  
Adsorption Structure ◽  
Calculation Results ◽  
Density Band ◽  
Weak Adsorption

Abstract A model of SO2 molecule was established, and the adsorption of SO2 by intrinsic graphene was first studied by the first principles study. The calculation results show that the intrinsic WX2 (X = S, Se, Te) has a weak adsorption of SO2 and belongs to physical adsorption. Then compare the adsorption of SO2 by the WX2 systems doped with As and Ge, and calculated by first-principles: the doped WX2 has a stronger adsorption effect on SO2. From the perspective of the degree of change in the adsorption structure, single-doped Ge/WTe2 has stronger stability when adsorbing gas molecules; from the perspective of adsorption energy, charge density, band structure, and density of states diagrams, single-doped Ge/WTe2 has a greater effect on SO2 gas has better adsorption effect.

scholarly journals Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study

Sensors ◽  
2020 ◽  
Vol 20 (4) ◽  
pp. 977 ◽  
Author(s):  
Quan Zhou ◽  
Lian Liu ◽  
Qipeng Liu ◽  
Zeping Wang ◽  
Chenshan Gao ◽  
...  
Keyword(s):  
Compressive Stress ◽  
Adsorption Energy ◽  
Density Functional ◽  
Selective Adsorption ◽  
Physical Adsorption ◽  
Co Adsorption ◽  
Energy Charge ◽  
Strain Engineering ◽  
Zigzag Direction ◽  
Gas Molecules

The adsorption types of ten kinds of gas molecules (O2, NH3, SO2, CH4, NO, H2S, H2, CO, CO2, and NO2) on the surface of SiSe monolayer are analyzed by the density-functional theory (DFT) calculation based on adsorption energy, charge density difference (CDD), electron localization function (ELF), and band structure. It shows high selective adsorption on SiSe monolayer that some gas molecules like SO2, NO, and NO2 are chemically adsorbed, while the NH3 molecule is physically adsorbed, the rest of the molecules are weakly adsorbed. Moreover, stress is applied to the SiSe monolayer to improve the adsorption strength of NH3. It has a tendency of increment with the increase of compressive stress. The strongest physical adsorption energy (−0.426 eV) is obtained when 2% compressive stress is added to the substrate in zigzag direction. The simple desorption is realized by decreasing the stress. Furthermore, based on the similar adsorption energy between SO2 and NH3 molecules, the co-adsorption of these two gases are studied. The results show that SO2 will promote the detection of NH3 in the case of SO2-NH3/SiSe configuration. Therefore, SiSe monolayer is a good candidate for NH3 sensing with strain engineering.

scholarly journals Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4945
Author(s):  
Li-Hua Qu ◽  
Xiao-Long Fu ◽  
Chong-Gui Zhong ◽  
Peng-Xia Zhou ◽  
Jian-Min Zhang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Compressive Strain ◽  
Oxygen Adsorption ◽  
Strain Engineering ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Calculation Results ◽  
Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

First-Principles Study on Electronic and Optical Properties in Pr-Doped Anatase TiO2

2014 ◽  
Vol 924 ◽  
pp. 260-268 ◽  
Author(s):  
Hao Chen ◽  
Lan Fang Yao ◽  
Song Lin Yang ◽  
Ya Qin Wang ◽  
Xing Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Photocatalytic Activity ◽  
First Principles ◽  
Energy Gap ◽  
Impurity Band ◽  
Anatase Tio2 ◽  
Electron Hole ◽  
Light Region ◽  
Overlap Population ◽  
Calculation Results

The crystal structures, band structures, density of states, charge density, overlap population and optical properties of pure anatase TiO2 and Pr-doped anatase TiO2 were studied by using the plane-wave pseudopotential method based on the first-principles. After Pr doping, the valence band and the conduction band moved down and became dense, energy gap became narrow and a impurity band which consists of Pr 4f states appeared. And the dipole moment got improved, which is good for the separate of the electron-hole pairs. These effectively overcome two huge shortcomings of TiO2. Besides, Pr-doped anatase TiO2 produced more carriers which have good transport properties and the absorption spectra of Pr-O bond appear in the region that the wavelength is longer. The calculation results of optical properties show that the absorption edge occured red shift, which means the photocatalytic activity of anatase TiO2 got remarkable improved during visible-light region. This conforms to the previous analysis. So the photocatalytic activity of anatase TiO2 got remarkable improved after Pr doping.

scholarly journals Tuning the electronic properties of monolayer and bilayer PtSe2via strain engineering

2016 ◽  
Vol 4 (15) ◽  
pp. 3106-3112 ◽  
Author(s):  
Pengfei Li ◽  
Lei Li ◽  
Xiao Cheng Zeng
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Band Gaps ◽  
Wide Range

Based on the first-principles computations we show that the band gaps of monolayer and bilayer PtSe2 can be tuned over a wide range via strain engineering.

First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors

2018 ◽  
Vol 20 (25) ◽  
pp. 16939-16948 ◽  
Author(s):  
Hongmei Liu ◽  
Xiaolong Li ◽  
Changmin Shi ◽  
Dongchao Wang ◽  
Li Chen ◽  
...  
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
Selective Adsorption ◽  
Two Dimensional

The selective adsorption of NO molecules on Pd- and Pt-based 2D MOFs greatly enhances the conductivity.

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.

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

A first-principles study on strain engineering of monolayer stanene for enhanced catalysis of CO2 reduction

Chemosphere ◽  
2021 ◽  
Vol 268 ◽  
pp. 129317
Author(s):  
Jing Yang ◽  
Kuan Eng Johnson Goh ◽  
Zhi Gen Yu ◽  
Rui En Wong ◽  
Yong-Wei Zhang
Keyword(s):  
First Principles ◽  
Co2 Reduction ◽  
Strain Engineering ◽  
First Principles Study
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