Energy Band Structure and Density of States of Graphene Oxide Nanoribbons: The First Principle Calculations

2017 ◽  
Vol 38 (12) ◽  
pp. 1617-1621
Author(s):  
王伟华 WANG Wei-hua ◽  
卜祥天 BU Xiang-tian
Keyword(s):  
Graphene Oxide ◽  
Band Structure ◽  
Density Of States ◽  
Energy Band ◽  
Energy Band Structure ◽  
First Principle ◽  
First Principle Calculations ◽  
Graphene Oxide Nanoribbons

Energy-Band Structure and Density of States of Composite Lattice Two-Dimensional Graphene Plasmon Polariton Crystals

2017 ◽  
Vol 54 (5) ◽  
pp. 052401
Author(s):  
邱平平 Qiu Pingping ◽  
邱伟彬 Qiu Weibin ◽  
林志立 Lin Zhili ◽  
陈厚波 Chen Houbo ◽  
任骏波 Ren Junbo ◽  
...  
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Energy Band ◽  
Energy Band Structure ◽  
Two Dimensional ◽  
Plasmon Polariton ◽  
Composite Lattice

scholarly journals Ag–SnO2 nano-heterojunction–reduced graphene oxide by a stepwise photocatalyzed approach and its application in ractopamine determination

RSC Advances ◽  
2017 ◽  
Vol 7 (86) ◽  
pp. 54506-54511 ◽  
Author(s):  
Wenqiang Xie ◽  
Lele Tang ◽  
Meihui Ying ◽  
Junshao Liu ◽  
Haibo Pan ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Band Structure ◽  
Reduced Graphene Oxide ◽  
Uv Irradiation ◽  
Energy Band ◽  
Reduction Process ◽  
Energy Band Structure ◽  
Reduced Graphene ◽  
Stepwise Reduction

Stepwise reduction process for SnO2–AgNPs–reduced graphene oxide under UV irradiation and its energy-band structure.

scholarly journals Study of structural and electronic properties of intercalated CrTiS2 compound by density functional theory

2021 ◽  
Vol 5 (2) ◽  
pp. 116-125
Author(s):  
V.B. Parmar ◽  
A.M. Vora
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Electronic Properties ◽  
Density Of States ◽  
Energy Band ◽  
Density Functional ◽  
Energy Band Structure ◽  
Total Density ◽  
Metallic Behavior ◽  
Functional Theory

In the present paper, we report the structural optimization of intercalated CrTiS2 compound by using Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) through Quantum ESPRESSO code. All the computations are carried out by using an ultra-soft pseudopotential. The effect of charge transfer from guest 3d transition metal Cr-atom to self-intercalated compound TiS2 has been studied. In electronic properties, the energy band structure, total density of states (TDOS), partial density of states (PDOS) and Fermi surface have carried out. From the energy band structure, we conclude that the TiS2 -intercalated compound has a small bandgap while the doped compound with guest Cr-atom has metallic behavior as shown form its overlapped band structure.

scholarly journals Theoretical Study of Transition Metal Dichalcogenides Compound TiS2 and Their Intercalated Compound CrTiS2 Using Density Functional Theory

2021 ◽  
pp. 37-48
Author(s):  
Vandana B. Parmar ◽  
A. M. Vora,
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Band Structure ◽  
Density Of States ◽  
Energy Band ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Energy Band Structure ◽  
Functional Theory ◽  
Metal Dichalcogenides

The Density Functional Theory (DFT) based computational study is carried out for the transition metal dichalcogenides (TMDCs) compound TiS2 and their intercalated 3d transition metal compound CrTiS2. It is carried through Generalized Gradient Approximation (GGA) through Quantum ESPRESSO environment employing Perdew-Burke-Ernzerhof (PBE) exchange and correlation effect with an ultra-soft pseudopotential. In the present work, the structural optimization and electronic properties like energy band structure, density of states (DOS), partial or projected density of states (PDOS), total density of states (TDOS), Fermi surfaces and charge density are reported. The effect of charge transfer from guest 3d transition metal Cr-atom to self-intercalated compound TiS2 has been observed. While, the energy band structure of CrTiS2 compound is computed in the non-magnetic state. From the energy band structure of said materials, we conclude that the TiS2 compound has an indirect narrow band gap though the CrTiS2 compound has an overlapped band structure. The TiS2 shows a semiconductor or semi-metallic nature while doped compound with guest Cr-atom has a metallic material..

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