Influence of Doping with Selected Organic Molecules on Magnetic and Electronic Properties of Bare, Surface Terminated and Defect Patterned Ti2C MXene Monolayer

2021 ◽  
Author(s):  
Taylan Gorkan ◽  
Handan Olgar ◽  
Ethem Akturk
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Organic Molecules ◽  
Functional Theory ◽  
Bare Surface

In this study, based on first-principles density functional theory, we examine the interaction between the bare, F-, OH-terminated as well as defect patterned Ti2C and selected neurotransmitter and amino acids...

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

scholarly journals Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

2021 ◽  
Author(s):  
Javaria Batool ◽  
Syed Muhammad Alay-e-Abbas ◽  
Gustav Johansson ◽  
Waqas Zulfiqar ◽  
Muhammad Arsam Danish ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

scholarly journals HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Catalysts ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 94
Author(s):  
Mailing Berwanger ◽  
Rajeev Ahuja ◽  
Paulo Cesar Piquini
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Species ◽  
First Principles ◽  
Density Functional ◽  
2D Materials ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Localized Levels

First principles density functional theory was used to study the energetic, structural, and electronic properties of HfS 2 and TiS 2 materials in their bulk, pristine monolayer, as well as in the monolayer structure with the adsorbed C, N, and P atoms. It is shown that the HfS 2 monolayer remains a semiconductor while TiS 2 changes from semiconductor to metallic behavior after the atomic adsorption. The interaction with the external atoms introduces localized levels inside the band gap of the pristine monolayers, significantly altering their electronic properties, with important consequences on the practical use of these materials in real devices. These results emphasize the importance of considering the interaction of these 2D materials with common external atomic or molecular species.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

2014 ◽  
Vol 510 ◽  
pp. 33-38 ◽  
Author(s):  
F.W. Badrudin ◽  
M.S.A. Rasiman ◽  
M.F.M. Taib ◽  
N.H. Hussin ◽  
O.H. Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Of State ◽  
Functional Theory ◽  
Structural And Electronic Properties

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

scholarly journals The electrical properties and modulation of g-C3N4/β-As and g-C3N4/β-Sb heterostructures: a first principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (66) ◽  
pp. 38724-38729
Author(s):  
Bo Liang ◽  
Yongchao Rao ◽  
Xiangmei Duan
Keyword(s):  
Density Functional Theory ◽  
Electrical Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study

The electronic properties of the g-C3N4/β-As and g-C3N4/β-Sb heterojunctions are investigated via density functional theory.

scholarly journals Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

RSC Advances ◽  
2018 ◽  
Vol 8 (70) ◽  
pp. 39976-39982 ◽  
Author(s):  
E. Unsal ◽  
F. Iyikanat ◽  
H. Sahin ◽  
R. T. Senger
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Surface Functionalization ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Derivatives Of

Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer.

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