scholarly journals Effect of induced ripples on the electronic properties of graphene monolayer: Simulation study

2021 ◽  
Author(s):  
Mohammad S Ahmad ◽  
Jamal A Talla
Keyword(s):  
Electronic Structure ◽  
Tensile Stress ◽  
Band Gap ◽  
Electronic Properties ◽  
Simulation Study ◽  
Stress Factors ◽  
Graphene Monolayer ◽  
Pristine Graphene ◽  
Local Electronic Structure ◽  
Applied Tensile Stress

The effect of tensile stress on the electronic properties of pristine graphene mono-sheet was investigated. We applied different stress factors in order to investigate the mechanical and electronic properties of graphene monolayer. As a consequence of the applied tensile stress, different patterns of ripples were created. Whereas, different rippling levels were significantly tuned the electronic properties of the graphene monolayer. For instance, the band gap of graphene monolayer dramatically increased with increasing the tensile stress factor. Moreover, the combined effect of applying tensile stress as well as bending the sheet significantly modified the band gap. However, applying more tensile stress induced a reverse behavior. We highly believe that, controlling local curvatures of graphene monolayer opens up opportunities for strain assisted tuning of local electronic structure such as band gap engineered devices.

CHANGES INDUCED IN THE SURFACE ELECTRONIC STRUCTURE OF Be(0001) AFTER Si ADSORPTION

2002 ◽  
Vol 09 (02) ◽  
pp. 687-691
Author(s):  
L. I. JOHANSSON ◽  
C. VIROJANADARA ◽  
T. BALASUBRAMANIAN
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Surface State ◽  
Core Level ◽  
Clean Surface ◽  
Core Level Spectrum ◽  
Surface Band ◽  
Surface Electronic Structure

A study of effects induced in the Be 1s core level spectrum and in the surface band structure after Si adsorption on Be(0001) is reported. The changes in the Be 1s spectrum are quite dramatic. The number of resolvable surface components and the magnitude of the shifts do decrease and the relative intensities of the shifted components are drastically different compared to the clean surface. The surface band structure is also strongly affected after Si adsorption and annealing. At [Formula: see text] the surface state is found to move down from 2.8 to 4.1 eV. The band also splits at around 0.5 Å-1 along both the [Formula: see text] and [Formula: see text] directions. At [Formula: see text] and beyond [Formula: see text] only one surface state is observed in the band gap instead of the two for the clean surface. Our findings indicate that a fairly small amount of Si in the outer atomic layers strongly modifies the electronic properties of these layers.

Exploring the local electronic structure and geometric arrangement of ALD Zn(O,S) buffer layers using X-ray absorption spectroscopy

2015 ◽  
Vol 3 (47) ◽  
pp. 12192-12198 ◽  
Author(s):  
Anup L. Dadlani ◽  
Orlando Trejo ◽  
Shinjita Acharya ◽  
Jan Torgersen ◽  
Ioannis Petousis ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Absorption Spectroscopy ◽  
Buffer Layers ◽  
X Ray ◽  
Local Electronic Structure ◽  
X Ray Absorption

This work explains the bowing effect of the band gap as a result of the changing S concentration in Zn(O,S).

Alkali Metal and Alkaline Earth Encapsulated Silicene-Like Nanotubes

2011 ◽  
Vol 320 ◽  
pp. 410-414 ◽  
Author(s):  
Chuan Hui Zhang ◽  
Qiong Ran ◽  
Jiang Shen
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Stability ◽  
Structure Analysis ◽  
First Principles ◽  
Alkaline Earth ◽  
Experimental Studies ◽  
Metal Atoms

The structural stability and electronic properties of silicene-like nanotubes by metal atoms encapsulated were studied by first-principles. The calculations demonstrate that all the structures of nanotubes are stable, expect beryllium doped. Some nanotubes are semiconductor with small value of band gap while others are conductor, because the interaction and hybridizations decrease the band gap. Our electronic structure analysis shows that metal atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to metal atoms. We hope that our calculations will provide help to further experimental studies.

Electronic structure and spin-orbit coupling in ternary transition metal chalcogenides Cu2TlX 2 (X=Se, Te)

2021 ◽  
Author(s):  
Na Qin ◽  
Xian Du ◽  
Yangyang Lv ◽  
Lu Kang ◽  
Zhongxu Yin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Band Gap ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Metal Chalcogenides ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Metal Chalcogenides

Abstract Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using Angle-Resolved Photoemission Spectroscopy and ab initio calculation, we investigate the electronic structure of Cu2TlX 2 (X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu2TlSe2 to a semimetal in Cu2TlTe2, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.

scholarly journals Chemical Functionalization of Graphene Nanoribbons

2010 ◽  
Vol 2010 ◽  
pp. 1-7 ◽  
Author(s):  
Narjes Gorjizadeh ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Functional Groups ◽  
Graphene Nanoribbons ◽  
Honeycomb Lattice ◽  
Chemical Functionalization ◽  
Electronic And Magnetic Properties

We review the electronic properties of graphene nanoribbons functionalized by various elements and functional groups. Graphene nanoribbons are strips of graphene, the honeycomb lattice of carbon withsp2hybridization. Basically nanoribbons can be classified into two categories, according to the geometry of their edge, armchair, and zigzag, which determine their electronic structure. Due to their fascinating electronic and magnetic properties many applications has been suggested for these materials. One of the major methods to use graphene nanoribbons in future applications is chemical functionalization of these materials to make an engineering on their band gap. In this review, we introduce various types of modifying graphene nanoribbons to meet their promising applications.

First principles study of defects in solid electrolyte lithium thiophosphate Li7P3S11

2011 ◽  
Vol 1331 ◽  
Author(s):  
Ka Xiong ◽  
Weichao Wang ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho
Keyword(s):  
Electronic Structure ◽  
Solid Electrolyte ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Wide Band ◽  
Ion Conductivity ◽  
First Principles Calculations ◽  
Wide Band Gap ◽  
Formation Energies

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li7P3S11 by first principles calculations. We find that Li7P3S11 is a good insulator with a wide band gap of 3.5 eV. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li7P3S11. The calculated formation energies of Li vacancies are much larger than those of Li interstitials, indicating that the ion conductivity may arise from the migration of interstitial Li.

Tuning the near-gap electronic structure of Cu2O by anion–cation co-doping for enhanced solar energy conversion

2017 ◽  
Vol 31 (01) ◽  
pp. 1650429 ◽  
Author(s):  
Yuan Si ◽  
Hao-Ming Yang ◽  
Hong-Yu Wu ◽  
Wei-Qing Huang ◽  
Ke Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Charge Compensation ◽  
First Principles Calculations ◽  
Electron Hole ◽  
Co Doping ◽  
Critical Elements ◽  
Specific Performance ◽  
Co Doped

Doping is an effective strategy to tune the electronic properties of semiconductors, but some side effects caused by mono-doping degrade the specific performance of matrixes. As a model system to minimize photoproduced electron-hole pairs recombination by anion–cation co-doping, we investigate the electronic structures and optical properties of (Fe[Formula: see text]+[Formula: see text]N) co-doped Cu2O using the first-principles calculations. Compared to the case of mono-doping, the Fe[Formula: see text]N[Formula: see text] (a Fe (N) atom substituting a Cu (O) atom) co-doping reduces the energy cost of doping as a consequence of the charge compensation between the iron and nitrogen impurities, which eliminates the isolated levels (induced by mono-dopant) in the band gap. Interestingly, it is found that the contributions of different host atoms (Cu and O) away from anion (N) and cation (Fe) dopants to the variation of near band gap electronic structure of the co-doped Cu2O are different. Moreover, co-doping reduces the band gap and increases the visible-light absorption of Cu2O. Both band gap reduction and low recombination rate are critical elements for efficient light-to-current conversion in co-doped semiconductor photocatalysts. These findings raise the prospect of using co-doped Cu2O with specifically engineered electronic properties in a variety of solar applications.

scholarly journals Adatom doping-enriched geometric and electronic properties of pristine graphene: a method to modify the band gap

2017 ◽  
Vol 28 (5) ◽  
pp. 1311-1318 ◽  
Author(s):  
Ngoc Thanh Thuy Tran ◽  
Dipendra Dahal ◽  
Godfrey Gumbs ◽  
Ming-Fa Lin
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Pristine Graphene ◽  
Geometric And Electronic Properties

SEMICONDUCTING GRAPHENE

Nano LIFE ◽  
2012 ◽  
Vol 02 (03) ◽  
pp. 1230009 ◽  
Author(s):  
PRASHANT P. SHINDE ◽  
VIJAY KUMAR
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Dirac Point ◽  
Physical Mechanism ◽  
Two Dimensional

This article reviews the fundamental aspects of the electronic structure of two-dimensional graphene and modification of the electronic structure at the Dirac point in order to create a band gap. We discuss how the states near the Dirac point are affected by confinement, adsorption and interaction with a substrate. The physical mechanism for controlling the electronic properties of graphene by BN doping is discussed in detail and this looks like a promising way for making semiconducting graphene for applications.

Atomic and electronic structure of superionic solid electrolyte Li10GeP2S12

2012 ◽  
Vol 1440 ◽  
Author(s):  
Ka Xiong ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho
Keyword(s):  
Electronic Structure ◽  
Solid Electrolyte ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Energy Barrier ◽  
Ion Conductivity ◽  
First Principles Calculations ◽  
Interstitial Diffusion ◽  
Atomic And Electronic Structure

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li10GeP2S12 by first principles calculations. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li10GeP2S12. The energy barrier for Li interstitial diffusion in Li10GeP2S12 is estimated to be 1.4 eV, which is much larger than that of the Li vacancy in Li10GeP2S12. This fact suggests that the ion conductivity arises from the migration of Li vacancy.

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