scholarly journals Chemical functionalization of the ZnO monolayer: structural and electronic properties

RSC Advances ◽  
2019 ◽  
Vol 9 (38) ◽  
pp. 21831-21843 ◽  
Author(s):  
Lanli Chen ◽  
Yuanyuan Cui ◽  
Zhihua Xiong ◽  
Mingbin Zhou ◽  
Yanfeng Gao
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Magnetic Semiconductor ◽  
Nonmagnetic Metal ◽  
Chemical Functionalization ◽  
Half Metal ◽  
Structural And Electronic Properties

After hydrogenation or fluorination, the band gap of the ZnO monolayer can be effectively modulated, and a nonmagnetic metal or magnetic half-metal → non-magnetic semiconductor transition can be achieved.

Band gap modulation of graphyne via chemical functionalization: a density functional theory study

2016 ◽  
Vol 94 (3) ◽  
pp. 229-233 ◽  
Author(s):  
R. Majidi
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Binding Energies ◽  
Functional Theory ◽  
Chemical Functionalization ◽  
Semiconducting Properties ◽  
Structural And Electronic Properties ◽  
And Control

The structural and electronic properties of functionalized graphyne were studied by using density functional theory. Different concentrations of CCl2 molecules were added to α-graphyne and β-graphyne sheets. The high binding energies indicated the strong adsorption of CCl2 molecules on graphyne sheets. It was found that functionalization with CCl2 molecules can open a band gap in graphyne and functionalized graphyne sheets showing semiconducting properties. The band gap of graphyne was dependent on the concentration of adsorbed CCl2 molecules. Our results indicated that chemical functionalization of graphyne with CCl2 groups could be an effective method to modify and control the electronic properties of graphyne.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Structural and Electronic Properties of Oxygen Vacancies in Monoclinic HfO2

2007 ◽  
Vol 996 ◽  
Author(s):  
Peter Broqvist ◽  
Alfredo Pasquarello
Keyword(s):  
Oxygen Vacancy ◽  
Optical Absorption ◽  
Total Energy ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Structural And Electronic Properties ◽  
Defect Levels ◽  
Hybrid Density Functional

AbstractWe study structural and electronic properties of the oxygen vacancy in monoclinic HfO2 for five different charge states. We use a hybrid density functional to accurately reproduce the experimental band gap. To compare with measured defect levels, we determine total-energy differences appropriate to the considered experiments. Our results show that the oxygen vacancy can consistently account for the defect levels observed in optical absorption, direct electron injection, and trap-assisted conduction experiments.

scholarly journals Organically interconnected graphene flakes: A flexible 3-D material with tunable electronic bandgap

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
E. Klontzas ◽  
E. Tylianakis ◽  
V. Varshney ◽  
A. K. Roy ◽  
G. E. Froudakis
Keyword(s):  
Chemical Composition ◽  
Band Gap ◽  
Electronic Properties ◽  
Flexible Electronics ◽  
Density Functional ◽  
Organic Molecule ◽  
Tight Binding ◽  
Structural And Electronic Properties ◽  
Graphene Flakes ◽  
Band Gap Tuning

Abstract The structural and electronic properties of molecularly pillared graphene sheets were explored by performing Density Functional based Tight Binding calculations. Several different architectures were generated by varying the density of the pillars, the chemical composition of the organic molecule acting as a pillar and the pillar distribution. Our results show that by changing the pillars density and distribution we can tune the band gap transforming graphene from metallic to semiconducting in a continuous way. In addition, the chemical composition of the pillars affects the band gap in a lesser extent by introducing additional states in the valence or the conduction band and can act as a fine band gap tuning. These unique electronic properties controlled by design, makes Mollecular Pillared Graphene an excellent material for flexible electronics.

Structural and Electronic Properties of (CdTe)1−x(In2Te3)x Films Grown by Close-spaced vapor Transport Combined with Free Evaporation

2000 ◽  
Vol 15 (8) ◽  
pp. 1811-1815 ◽  
Author(s):  
M. Zapata-Torres ◽  
Y. P. Mascarenhas ◽  
M. A. Santana-Aranda ◽  
J. Luyo-Alvarado ◽  
M. Melé-Lirandez ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Single Phase ◽  
Vapor Transport ◽  
X Ray Diffraction ◽  
X Ray ◽  
A Value ◽  
Structural And Electronic Properties ◽  
Direct Band ◽  
Transmission Measurements

The structural and electronic properties of (CdTe)1−x(In2Te3)x thin films as a function of substrate temperature were studied using x-ray diffraction, energy dispersive x-ray analysis, and Raman, transmission, and modulated transmission spectroscopies. The films were grown by the close-spaced vapor transport technique combined with free evaporation; CdTe and In2Te3 were used as sources. From x-ray diffraction the presence of mixed phases and differences in composition were detected, and good correlation with Raman spectroscopy was found. Transmission spectroscopy suggested the possibility of a modulation of the band gap of the alloy from a value as low as 0.5 eV up to 1.5 eV. Single-phase films presented a direct band gap of around 1.15 eV, as obtained from modulated transmission measurements.

Structural and electronic properties of narrow-band-gap semiconductors: InP, InAs, and InSb

1990 ◽  
Vol 41 (17) ◽  
pp. 12079-12085 ◽  
Author(s):  
S. Massidda ◽  
A. Continenza ◽  
A. J. Freeman ◽  
T. M. de Pascale ◽  
F. Meloni ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Narrow Band ◽  
Structural And Electronic Properties ◽  
Narrow Band Gap Semiconductors

Cerium-induced changes in the π-band of graphene

RSC Advances ◽  
2016 ◽  
Vol 6 (115) ◽  
pp. 114219-114223 ◽  
Author(s):  
Jingul Kim ◽  
Paengro Lee ◽  
Mintae Ryu ◽  
Heemin Park ◽  
Jinwook Chung
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Temperature Dependent ◽  
Layer Graphene ◽  
Structural And Electronic Properties ◽  
Induced Changes

By doping magnetic Ce atoms on a single layer graphene, we report a new and efficient means of modifying structural and electronic properties of graphene that opens a temperature-dependent band gap of size up to 0.5 eV.

scholarly journals Theoretical Prediction of the Structural and Electronic Properties of a Single Layer Graphene-like Two-dimensional Janus GaInSTe

2021 ◽  
Vol 37 (2) ◽  
Author(s):  
Nguyen Van Chuong ◽  
Nguyen Ngoc Hieu ◽  
Nguyen Van Hieu
Keyword(s):  
Electric Field ◽  
Band Gap ◽  
Electronic Properties ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Two Dimensional ◽  
Direct Band Gap ◽  
Structural And Electronic Properties ◽  
Direct Band ◽  
New Type

This paper constructs a new type of two-dimensional graphene-like Janus GaInSTe monolayer and systematically investigates its structural and electronic properties as well as the effect of external electric field using first-principles calculations. In the ground state, Janus GaInSTe monolayer is dynamically stable with no imaginary frequencies in its phonon spectrum and possesses a direct band gap semiconductor. The band gap of Janus GaInSTe monolayer can be tuned by applying an electric field, which leads the different transitions from semiconductor to metal, and from indirect to direct band gap. These findings show a great potential application of Janus GaInSTe material for designing next-generation devices.

scholarly journals Tunable spin-polarized band gap in Si2/NiI2 vdW heterostructure

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8927-8935 ◽  
Author(s):  
Douglas Duarte de Vargas ◽  
Rogério José Baierle
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Spin Polarized ◽  
Structural And Electronic Properties ◽  
Vdw Heterostructure

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI2 single layers.

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