DFT study of electronic and optical properties of silicene functionalized with chemical groups.

08:00 EDT 5th June 2019 | BioPortfolio

Summary of "DFT study of electronic and optical properties of silicene functionalized with chemical groups."

In the last years, a band-gap tunability is particularly interesting for the fabrication of flexible and ultrathin optical devices since it is known from earlier studies that two-dimensional materials can display a much larger sunlight absorption than commonly employed semiconductors. Using density functional theory, we study the structural, electronic and optical properties such as dielectric function, absorption coefficient, conductivity, and a refractive index of silicene monolayer functionalized with chemical groups or atoms (i.e, X-Si-Y, Cl-Si-Br, and X'-Si-X' with X = Cl, F, or OH; Y = CN; X'  = CN, CH, or NH). In this framework, by means of AIMD calculations, we show that they are dynamically stable, while their electronic band-gap, as obtained with the GGA approximation, ranges between 1.25 and 2.13 eV, except for CH-Si-CH and NH-Si-NH, which are found to be metallic. Additionally, we show that an external electric field can modify significantly the electronic structure of some of these systems.


Journal Details

This article was published in the following journal.

Name: Journal of molecular graphics & modelling
ISSN: 1873-4243
Pages: 72-79


DeepDyve research library

PubMed Articles [26510 Associated PubMed Articles listed on BioPortfolio]

Electronic and optical properties of metal decorated nitrogen-doped vacancy defects in graphene.

We present a first principles study of the stability, and of the electronic and optical properties of graphene with nitrogen doped vacancies. Moreover, we use the vacancies as anchoring sites for Mg, ...

Gas sensing properties of buckled bismuthene predicted by first-principles calculations.

First-principles calculations are used to study the structural, electronic, transport and optical properties of buckled bismuthene with the adsorption of various gas molecules such as CO, O2, H2O, NH3...

Strain-tunable electronic and optical properties of novel anisotropic Green phosphorene: a first-principles study.

The effect of in-layer strain on the optical and electrical properties of monolayer green phosphorene, a new anisotropic two-dimensional (2D) material, has been systematically studied. The studied str...

Improved photo- and chemical-responses of graphene via porphyrin-functionalization for flexible, transparent, and sensitive sensors.

The functionalization of graphene with organic molecules is beneficial for the realization of high-performance graphene sensors because functionalization can provide enhanced functionalities beyond th...

Characterization of gas-phase thorium nitride.

Properties of gas-phase thorium nitride, ThN, have been experimentally determined from a combined optical and microwave spectroscopic study. An intense band near 555 nm has been assigned as the [18.0]...

Clinical Trials [3309 Associated Clinical Trials listed on BioPortfolio]

Monitoring Neural Tissues Properties by Modulated Imaging (MI)

We have developed a safe, non-contact, intra-operative guidance system to optimize tumor resection in neurosurgery. The Modulated Imaging (MI) is non-contact optical imaging technology dev...

The Effect of Different Types of Dietary Fiber on Satiation

It has been suggested that dietary fibers can affect food intake and satiation. Satiation, or meal termination, can be induced by sensory properties and energy density of fiber-rich food p...

The Effectiveness of Portable Electronic Vision Enhancement Systems (p-EVES) for Near Vision in Visual Impairment

Over 1 million people in the UK suffer from untreatable visual impairment, many of them elderly. The major complaint of visually impaired people is their inability to carry out simple task...

Assessment of Coronary Plaque Composition Using Optical Coherence Tomography

The investigators hypothesis is that local activation of the endogenous Lp-PLA2 plays an integral role in early atherosclerosis, and contributes to the mechanism of coronary endothelial dy...

Clinical Evaluation and Patient Satisfaction of Shade Matching Between Natural Teeth and Monolithic All-ceramic Crowns Fabricated From Two Materials

evaluation of color difference between zirconia reinforced lithium silicate (celtra press) VS lithium disilicate (Emax) in relation to natural tooth structure to determine which monolithic...

Medical and Biotech [MESH] Definitions

The use of light interaction (scattering, absorption, and fluorescence) with biological tissue to obtain morphologically based information. It includes measuring inherent tissue optical properties such as scattering, absorption, and autofluorescence; or optical properties of exogenous targeted fluorescent molecular probes such as those used in optical MOLECULAR IMAGING, or nontargeted optical CONTRAST AGENTS.

An interdisciplinary study of the microstructure and composition of various materials such as metals, semiconductors, ceramics, and polymers, in relation to their macromolecular physical and chemical properties. Materials science enables the custom creation of new materials with specific properties and uses.

Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.

The study of the physical and chemical properties of a drug and its dosage form as related to the onset, duration, and intensity of its action.

The study of systems, particularly electronic systems, which function after the manner of, in a manner characteristic of, or resembling living systems. Also, the science of applying biological techniques and principles to the design of electronic systems.

Quick Search


DeepDyve research library

Searches Linking to this Article