scholarly journals In-depth first-principle study on novel MoS2 polymorphs

RSC Advances ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 3759-3769
Author(s):  
Håkon Eidsvåg ◽  
Murugesan Rasukkannu ◽  
Dhayalan Velauthapillai ◽  
Ponniah Vajeeston
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
First Principle Calculations ◽  
Photovoltaic Applications

14 new MoS2 polymorphs were studied using first-principle calculations based on density functional theory. We found a new promising MoS2 candidate for photocatalytic and photovoltaic applications.

Electronic Structures of Vacancy Defective Chiral (6,2) SiC Nanotubes

2017 ◽  
Vol 896 ◽  
pp. 3-8
Author(s):  
Ke Jian Li ◽  
Hong Xia Liu
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principle ◽  
Defect Level ◽  
Functional Theory ◽  
Vacancy Defects ◽  
First Principle Calculations ◽  
Silicon Carbide Nanotubes

Vacancy defects are common defects formed in the syntheses of silicon carbide nanotubes (SiCNTs) and seriously impact the electronic structures of the nanotubes. With first-principle calculations based on density functional theory (DFT), vacancy defective (6,2) SiCNTs are studied. Vacancies form a pair of fivefold and ninefold rings. Carbon vacancy introduces an occupied defect level near the top of the valence band and an unoccupied level in the conduction band. Three defect levels are found in the band gap of the SiCNT with a silicon vacancy. These results are helpful for investigations on SiCNT devices and sensors.

First-Principle Investigation of Lithium Intercalation Behavior of a (3, 3) Carbon Nanotube

2012 ◽  
Vol 736 ◽  
pp. 27-31
Author(s):  
Kulpreet Singh Virdi ◽  
K.C. Hari Kumar
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Lithium Atom ◽  
Energy Difference ◽  
Lithium Intercalation ◽  
First Principle ◽  
Tube Axis ◽  
Functional Theory ◽  
First Principle Calculations

Using first-principle calculations employing density functional theory (DFT) the stabilityof a (3, 3) carbon nanotube (CNT) intercalated with lithium atoms, with respect to their position aswell as Li/C ratio, is studied. On varying the distance of a lithium atom from the axis of the CNT in theradial direction, through the center of a graphitic hexagon, minimum of energy of the system occursat a distance of 3.8 °A from the axis. Keeping the distance of the lithium atom from the tube axis fixedat 3.8 °A, intercalation energy (E) was calculated while the number of lithium atoms is varied fromone (Li1C12, −0.511 eV) to six (Li6C12, −0.615 eV). It is found that the intercalation becomes morefavorable with the increase in number of lithium atoms intercalated and increase in the symmetryof the intercalated system. The maximum intercalation energy difference between successive lithiumatom additions lay within 0.1 eV.

scholarly journals Strain-induced band modulation and excellent stability, transport and optical properties of penta-MP2 (M = Ni, Pd, and Pt) monolayers

2020 ◽  
Vol 2 (10) ◽  
pp. 4566-4580 ◽  
Author(s):  
Vipin Kumar ◽  
Debesh R. Roy
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
First Principle Calculations ◽  
Biaxial Tensile ◽  
Tensile Strains ◽  
Excellent Stability

First principle calculations utilizing density functional theory were carried out to investigate electronic properties, transport and optical properties of penta-MP2 (M = Ni, Pd and Pt) monolayer compounds under applied uniaxial and biaxial tensile strains.

Density functional theory study of Li binding to graphene

RSC Advances ◽  
2016 ◽  
Vol 6 (32) ◽  
pp. 26540-26545 ◽  
Author(s):  
Guangmin Yang ◽  
Xiaofeng Fan ◽  
Zhicong Liang ◽  
Qiang Xu ◽  
Weitao Zheng
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
First Principle ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
First Principle Calculations ◽  
Li Adsorption

Using first-principle calculations, we studied the interaction between Li and graphene by considering the two kinds of models, which are related to the configurations of Li adsorption and the concentration of Li on graphene.

Electronic and magnetic properties of Fe-doped GaN: first-principle calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Adam S. Abdalla ◽  
Muhammad Sheraz Khan ◽  
Suliman Alameen ◽  
Mohamed Hassan Eisa ◽  
Osamah Aldaghri
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Semiconductor ◽  
Magnetic Coupling ◽  
First Principle ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
First Principle Calculations ◽  
Co Doped

Abstract We have systematically studied the effect of Fe co-doped on electronic and magnetic properties of wurtzite gallium nitride (GaN) based on the framework of density functional theory (DFT). It is found that GaN doped with Fe at Ga site is more stable than that at N-site. We calculate the electronic structure of pure and single Fe doped GaN within GGA and GGA + U method and find that Fe doped GaN is a magnetic semiconductor with the total magnetization of 5μ B . The magnetic coupling between Fe spins in Fe-doped GaN is an antiferromagnetic (AFM) under the super-exchange mechanism.

First-Principles Study of H2O Adsorption on Oxygen-Covered Fe Surface

2012 ◽  
Vol 706-709 ◽  
pp. 1481-1484 ◽  
Author(s):  
Norio Nunomura ◽  
Satoshi Sunada
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Water Molecules ◽  
First Principle ◽  
Surface Oxygen ◽  
Functional Theory ◽  
First Principle Calculations ◽  
Oxygen Coverage ◽  
Adsorption Of Water

We present the results from first principle calculations of H2O adsorption on oxygen-covered Fe (100) surface. The calculations are based on a density-functional theory, surface modeling which uses supercell slab models. As a surface oxygen coverage increases, the surface is not activated, which makes the adsorption of water molecules on Fe surface unfavorable. It has been found that the surface covered oxygen exerts an influence on the adsorption of H2O molecule on Fe surface.

First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3(X = Ir,Pd,Pt and Rh) under high pressure

2015 ◽  
Vol 29 (32) ◽  
pp. 1550201 ◽  
Author(s):  
Bao Chen ◽  
Santao Qi ◽  
Hongquan Song ◽  
Chuanhui Zhang ◽  
Jiang Shen
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
External Pressure ◽  
First Principle ◽  
Zero Temperature ◽  
Functional Theory ◽  
Change Trend ◽  
Experimental Values

In this paper, the structural, elastic, electronic and thermodynamic properties of [Formula: see text] and [Formula: see text] intermetallic compound are investigated using pseudopotential method based on density functional theory (DFT) under pressure. In this work, the calculated lattice constant and bulk modulus are in accordance with experimental values at zero temperature and zero pressure. The bulk modulus [Formula: see text], shear modulus [Formula: see text] and Young’s modulus [Formula: see text] for [Formula: see text] and [Formula: see text] increase with the increasing external pressure. It is noted that [Formula: see text] of investigated compound has the largest [Formula: see text], [Formula: see text] and [Formula: see text]. The results of [Formula: see text] and [Formula: see text] have the same change trend, but [Formula: see text] presents an irregular change for [Formula: see text] and [Formula: see text]. The density of states for [Formula: see text] and [Formula: see text] are investigated at 0, 30 and 50 GPa. In addition, the thermodynamic properties as a function of temperature at different pressure are also studied.

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

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