First-principles investigation of MoS2 monolayer adsorbed on SiO2 (0001) Surface

2017 ◽  
Vol 31 (25) ◽  
pp. 1750229 ◽  
Author(s):  
Xiangying Su ◽  
Hongling Cui ◽  
Weiwei Ju ◽  
Yongliang Yong ◽  
Xiaohong Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interlayer Spacing ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Mos2 Monolayer

In this paper, the geometric and electronic structure of MoS2 monolayer (ML) adsorbed on SiO2 (0001) surface were studied by using density functional theory calculations. The calculated interfacial binding energy shows that the MoS2/SiO2 hybrid system is stable. MoS2 ML is bound to the SiO2 surface with a big interlayer spacing and no covalent bonds form at the interface. The study of the density of states and the charge transfer indicates that the interaction between MoS2 ML and the SiO2 substrate is very weak. As a result, the electronic properties of MoS2 ML are almost not affected by the SiO2 substrate. This work will be beneficial to the design of MoS2 ML-based devices where a substrate is needed.

scholarly journals Strain and electric field tunable electronic structure of buckled bismuthene

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39546-39555 ◽  
Author(s):  
Ming-Yang Liu ◽  
Yang Huang ◽  
Qing-Yuan Chen ◽  
Ze-Yu Li ◽  
Chao Cao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory

Based on first-principles density functional theory calculations, we systemically study the properties of two-dimensional buckled single-layer bismuth (b-bismuthene).

scholarly journals Atomic and electronic structure of solids of Ge2Br2PN, Ge2I2PN, Sn2Cl2PN, Sn2Br2PN and Sn2I2PN inorganic double helices: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14714-14719
Author(s):  
T. K. Bijoy ◽  
P. Murugan ◽  
Vijay Kumar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Double Helices ◽  
Atomic And Electronic Structure

We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling A2B2PN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices.

Electronic structure and photoabsorption of Ti3+ ions in reduced anatase and rutile TiO2

2018 ◽  
Vol 20 (26) ◽  
pp. 17658-17665 ◽  
Author(s):  
Bo Wen ◽  
Qunqing Hao ◽  
Wen-Jin Yin ◽  
Le Zhang ◽  
Zhiqiang Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Two Photon

We have used two-photon photoemission (2PPE) spectroscopy and first-principles density functional theory calculations to investigate the electronic structure and photoabsorption of the reduced anatase TiO2(101) and rutile TiO2(110) surfaces.

scholarly journals Electronic structure, magnetism and optical properties of orthorhombic GdFeO3 from first principles

RSC Advances ◽  
2017 ◽  
Vol 7 (7) ◽  
pp. 4054-4061 ◽  
Author(s):  
Xu-Hui Zhu ◽  
Xiang-Bo Xiao ◽  
Xiang-Rong Chen ◽  
Bang-Gui Liu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The electronic structure, magnetism and optical properties of orthorhombic GdFeO3 are investigated in terms of density-functional-theory calculations..

First-Principles Study on the Electronic Structure of N-Doped Orthorhombic SrHfO3

2011 ◽  
Vol 239-242 ◽  
pp. 1231-1234
Author(s):  
Qi Jun Liu ◽  
Zheng Tang Liu ◽  
Li Ping Feng ◽  
Hao Tian
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Bonding Properties ◽  
Valence Bands

The electronic properties of N-doped orthorhombic SrHfO3 have been calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory with the local density approximation. From the calculated band structure and density of states, the bandgap reduction is observed due to the presence of the N-2p states in the top of valence bands, which leads to red-shift. Moreover, in order to clarify the charge transfer and bonding properties of N-doped orthorhombic SrHfO3, we have calculated and analysed the charge density.

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Woosun Jang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Water Splitting ◽  
Anode Material ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Good Alternative ◽  
Functional Theory ◽  
Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

Preliminary First Principles Study Of Hf and Zr Aluminates as Replacement High-k Dielectrics

2001 ◽  
Vol 670 ◽  
Author(s):  
Michael Haverty ◽  
Atsushi Kawamoto ◽  
Gyuchang Jun ◽  
Kyeongjae Cho ◽  
Robert Dutton
Keyword(s):  
Density Functional Theory ◽  
Dielectric Constant ◽  
Bulk Density ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Conduction Band Edge ◽  
Functional Theory ◽  
Trade Off ◽  
High K

ABSTRACTBulk Density Functional Theory calculations were performed on Hf and Zr substitutions for Al in κ-alumina. The lowest energy configuration found was an octahedrally coordinated Zr site. Zr dissolution was favorable with an enthalpy of -2eV/unit cell for forming Al1.875Zr0.125O3 from pure Zr and κ-alumina. Hf and Zr substitution for Al atoms introduced empty d-states below the conduction band edge reducing the Eg of pure κ-alumina (7.5eV) to 6.4-5.9eV. The edge of the valence band however remained fixed by the O p-state character. The substitution of Hf and Zr into the alumina structure may lead to a higher dielectric constant, but will also reduce Eg and result in a trade off in tunneling currents in devices.

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