scholarly journals Electronic Properties of Graphene-ZnO Interface: A Density Functional Theory Investigation

2019 ◽  
Author(s):  
Maryam Fathzadeh ◽  
Hamoon Fahrvandi ◽  
Ebrahim Nadimi
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Single Layer ◽  
Binding Energies ◽  
Single Layer Graphene ◽  
Functional Theory ◽  
Interfacial Potential ◽  
Interfacial Oxygen

Our study provides significant new results for an important interface in current and future nanoelectronics, namely the Graphene-ZnO interface. The manuscript includes the results of intensive density functional calculations for the interface between several ZnO surfaces and a single layer graphene. The structural properties and the binding energies at the interface are calculated for three different ZnO surfaces. The Zn-terminated (0001) and O-terminated (000-1) surfaces as well as nonpolar (10-10) surface are considered in the present study. We also investigate the electronic properties of the contact by calculating the interfacial potential barrier based on projected density of states at different layers. The results indicate the crucial role of interfacial oxygen density on the electronic behavior of the contact, which in turn can be employed to explain experimental discrepancies on the Ohmic or Schottky behavior of this interface. Calculations for interfaces with oxygen vacancies support our finding and explain experimental results for thermally treated samples.

scholarly journals Electronic Properties of Graphene-ZnO Interface: A Density Functional Theory Investigation

2019 ◽  
Author(s):  
Maryam Fathzadeh ◽  
Hamoon Fahrvandi ◽  
Ebrahim Nadimi
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Single Layer ◽  
Binding Energies ◽  
Single Layer Graphene ◽  
Functional Theory ◽  
Interfacial Potential ◽  
Interfacial Oxygen

Our study provides significant new results for an important interface in current and future nanoelectronics, namely the Graphene-ZnO interface. The manuscript includes the results of intensive density functional calculations for the interface between several ZnO surfaces and a single layer graphene. The structural properties and the binding energies at the interface are calculated for three different ZnO surfaces. The Zn-terminated (0001) and O-terminated (000-1) surfaces as well as nonpolar (10-10) surface are considered in the present study. We also investigate the electronic properties of the contact by calculating the interfacial potential barrier based on projected density of states at different layers. The results indicate the crucial role of interfacial oxygen density on the electronic behavior of the contact, which in turn can be employed to explain experimental discrepancies on the Ohmic or Schottky behavior of this interface. Calculations for interfaces with oxygen vacancies support our finding and explain experimental results for thermally treated samples.

Properties of single-layer graphene with supercell doped by one defect only

2017 ◽  
Vol 31 (27) ◽  
pp. 1750196
Author(s):  
Zongguo Wang ◽  
Shaojing Qin ◽  
Chuilin Wang
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Magnetic State ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Monolayer Graphene ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Spin Polarized ◽  
Different Types

Graphene has vast promising applications in nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of the Heyd–Scuseria–Ernzerhof 06 (HSE06) hybrid functional, the properties of various defect dopants in a supercell of a semi-metal monolayer graphene were investigated. We found from our calculation that introducing one defect dopant in a supercell would break the spin sublattice symmetry, and will induce a magnetic state at some appropriate doping concentrations. This paper systematically analyzes the magnetic effects of three types of defects on graphene, that is, vacancy, substitutional dopant and adatoms. Different types of defects will induce various new properties in graphene. The energies and electronic properties of these three types of defects were also calculated.

Structural and electronic properties of an ordered grain boundary formed by separated (1,0) dislocations in graphene

Nanoscale ◽  
2015 ◽  
Vol 7 (7) ◽  
pp. 3055-3059 ◽  
Author(s):  
Chuanxu Ma ◽  
Haifeng Sun ◽  
Hongjian Du ◽  
Jufeng Wang ◽  
Aidi Zhao ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Single Layer Graphene ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Periodic Chain

We present an investigation of the structural and electronic properties of a linear periodic chain of pentagon-heptagon pairs in single-layer graphene/SiO2 using scanning tunneling microscopy/spectroscopy, joint with density functional theory calculations.

scholarly journals Strain-induced effects on the electronic properties of 2D materials

2020 ◽  
Vol 10 ◽  
pp. 184798042090256 ◽  
Author(s):  
Sara Postorino ◽  
Davide Grassano ◽  
Marco D’Alessandro ◽  
Andrea Pianetti ◽  
Olivia Pulci ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
2D Materials ◽  
Transition Metal Dichalcogenides ◽  
Many Body ◽  
Functional Theory ◽  
Metal Dichalcogenides ◽  
Extreme Sensitivity ◽  
Nonuniform Strain

Thanks to the ultrahigh flexibility of 2D materials and to their extreme sensitivity to applied strain, there is currently a strong interest in studying and understanding how their electronic properties can be modulated by applying a uniform or nonuniform strain. In this work, using density functional theory (DFT) calculations, we discuss how uniform biaxial strain affects the electronic properties, such as ionization potential, electron affinity, electronic gap, and work function, of different classes of 2D materials from X-enes to nitrides and transition metal dichalcogenides. The analysis of the states in terms of atomic orbitals allows to explain the observed trends and to highlight similarities and differences among the various materials. Moreover, the role of many-body effects on the predicted electronic properties is discussed in one of the studied systems. We show that the trends with strain, calculated at the GW level of approximation, are qualitatively similar to the DFT ones solely when there is no change in the character of the valence and conduction states near the gap.

The Structural Stabilities and Electronic Properties of Orthorhombic and Rhombohedral LaCrO3 — A First-Principles Study

2012 ◽  
Vol 622-623 ◽  
pp. 734-738
Author(s):  
Qing Gong Song ◽  
Ling Ling Song ◽  
Hui Zhao ◽  
Tong Wei ◽  
Jian Hai Kang
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Ceramic Materials ◽  
Binding Energies ◽  
Nano Materials ◽  
Functional Theory ◽  
Self Consistent Field ◽  
Wide Energy ◽  
Equilibrium Structures

The equilibrium structures of orthorhombic LaCrO3(O-LaCrO3) and rhombohedral LaCrO3(R-LaCrO3) crystals were investigated by using the plane-wave self consistent field (PWSCF) method based on density functional theory (DFT). The optimized lattice parameters for both phases are in accordance with experimental results reported in literature, confirming the reliability of LSDA+U scheme used in the calculations. We have quantificationally investigated the binding energies and electronic properties of these two types of LaCrO3crystals. The negative total energy and binding energies indicate the ground state property and the good structrual stability of O-LaCrO3crystal, which is important for the preparation of nano materials, the synthesis of ceramic materials made of doped O-LaCrO3crytals, as well as their applications in high technology fields, and predict the metastable property of R-LaCrO3crystal. Furthermore, the band structures show that O-LaCrO3is a direct semiconductor with wide energy gap, while R-LaCrO3is an indirect semiconductor with narrow energy gap. The interaction between Cr and O atoms in O-LaCrO3crystal possesses the character of covalent bonding.

scholarly journals Versatile electronic properties and exotic edge states of single-layer tetragonal silicon carbides

2015 ◽  
Vol 17 (17) ◽  
pp. 11211-11216 ◽  
Author(s):  
Chao Yang ◽  
Yuee Xie ◽  
Li-Min Liu ◽  
Yuanping Chen
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Single Layer ◽  
Edge States ◽  
Functional Theory ◽  
Dft Computations ◽  
Silicon Carbides

Three single-layer tetragonal silicon carbides (SiCs), termed as T1, T2 and T3, are proposed by density functional theory (DFT) computations.

scholarly journals Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

2017 ◽  
Vol 8 ◽  
pp. 1742-1748
Author(s):  
Fadil Iyikanat ◽  
Ali Kandemir ◽  
Cihan Bacaksiz ◽  
Hasan Sahin
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Energy Surface ◽  
Diffusion Mechanism ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory ◽  
Diffusion Characteristics ◽  
And Diffusion

Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.

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