The stability, structural, electronic, and optical properties of hydrogenated silicene under hydrostatic pressures: a first-principle study

Abstract The structural, electronic, and optical properties of hydrogenated silicene have been studied under different pressures using first-principle calculations. The binding energy and band structure have been calculated for two stable structures: Chair (C-) and Boat (B-) in the range of 0–21 GPa external pressure. The behavior of stability and energy bandgap have been analyzed under different external pressures. The stability has been verified using binding energy and phonon data. The C- and B- structures have zero bandgaps at 21 GPa and become unstable. The optical properties of B-configuration have been studied in the energy range of 0–20 eV. Five optical parameters such as conductivity threshold (σth), dielectric constant ε(0), refractive index n(0), birefringence Δn(0) and plasmon energy (ħωp) have been calculated for the first time under different pressures. The calculated values are in good agreement with the reported values at 0 GPa.

Download Full-text

The Stability, Structural, Electronic, and Optical Properties of Hydrogenated Silicene Under Hydrostatic Pressures: A First-principle Study

10.21203/rs.3.rs-567484/v1 ◽

2021 ◽

Author(s):

V Kumar ◽

R Santosh

Keyword(s):

Optical Properties ◽

Binding Energy ◽

Optical Parameters ◽

First Principle ◽

Plasmon Energy ◽

Electronic And Optical Properties ◽

First Principle Calculations ◽

The Stability ◽

First Time ◽

Good Agreement

Abstract The structural, electronic, and optical properties of hydrogenated silicene have been studied under different hydrostatic pressures using first-principle calculations. The binding energy and band structure have been calculated for Chair (C-) and Boat (B-) structures, which are having good stability at 0 GPa, 3 GPa, 6 GPa, 9 GPa, 12 GPa, 15 GPa, and 18 GPa hydrostatic pressures. Stability has been verified using binding energy and phonon calculations. The C- and B- structures have become metallic and unstable at 21 GPa. The optical properties of B-configuration have been studied in the energy range of 0-20 eV. Five optical parameters such as conductivity threshold (σth), dielectric constant ε(0), refractive index n(0), birefringence Δn(0) and plasmon energy (ħωp) have been calculated for the first time under different hydrostatic pressures. The calculated values are in good agreement with the reported values at 0 GPa.

Download Full-text

First-principle study of sulfur vacancy and O2 adsorption on the electronic and optical properties of ferroelectric CuInP2S6 monolayer

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ab87d0 ◽

2020 ◽

Vol 32 (33) ◽

pp. 335001

Author(s):

Zhizheng Sun ◽

Hongfei Huang ◽

Wei Xun ◽

Shanjin Shi ◽

Xiang Hao ◽

...

Keyword(s):

Optical Properties ◽

First Principle ◽

Sulfur Vacancy ◽

Electronic And Optical Properties ◽

O2 Adsorption

Download Full-text

The pressure effect on stability, electronic and optical properties of fluorine passivated graphene (CF)n: A first-principle study

Materials Science and Engineering B ◽

10.1016/j.mseb.2021.115163 ◽

2021 ◽

Vol 269 ◽

pp. 115163

Author(s):

R. Santosh ◽

V. Kumar

Keyword(s):

Optical Properties ◽

Pressure Effect ◽

First Principle ◽

Electronic And Optical Properties

Download Full-text

Electronic and optical properties of O-doped porous boron nitride: A first principle study

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2021.122139 ◽

2021 ◽

Vol 299 ◽

pp. 122139

Author(s):

Yan Liu ◽

Lanlan Li ◽

Qiaoling Li ◽

Xinghua Zhang ◽

Zunming Lu ◽

...

Keyword(s):

Optical Properties ◽

Boron Nitride ◽

First Principle ◽

Electronic And Optical Properties

Download Full-text

Excitonic effects in the optical spectra of Li2SiO3 compound

Scientific Reports ◽

10.1038/s41598-021-87269-w ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Nguyen Thi Han ◽

Vo Khuong Dien ◽

Ming-Fa Lin

Keyword(s):

Optical Properties ◽

State Of The Art ◽

Plasmon Mode ◽

First Principle ◽

Response Behavior ◽

Electronic And Optical Properties ◽

Physical Chemical ◽

Excitonic Effects ◽

Energy Loss Functions ◽

Excitonic Effect

AbstractLi2SiO3 compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li–O and Si–O bonds. Especially, the unusual optical response behavior includes a large red shift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, various optical excitations structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, absorption coefficients and reflectance spectra. The close connections of electronic and optical properties can identify a specific orbital hybridization for each distinct excitation channel. The presented theoretical framework will be fully comprehending the diverse phenomena and widen the potential application of other emerging materials.

Download Full-text