The influence of edge structure on the optoelectronic properties of Si2BN quantum dot

H R Mahida,P B Thakor,Rajeev Ahuja,Sanjeev K Gupta,Deobrat Singh,Yogesh Sonvane

doi:10.1063/1.5131149

Abstract

In recent work, we have investigated the electronic and optical properties of pristine and functionalized Si2BN quantum dots (QDs) using first-principles calculations. Due to the edge functionalization, Si2BN QDs have binding energies of −0.96 eV and −2.08 eV per hydrogen atom for the adsorption of single and double hydrogen atoms, respectively. These results reveal the stability and the bonding nature of hydrogen at the edges of Si2BN QD. In particular, the charge transfer between hydrogen and other atoms is explicitly increased. The electronic band structure of pristine Si2BN QD shows a metallic behavior with a finite number of electronic states in the density of states at the Fermi level. The frequency-dependent optical properties, such as refractive index, extinction coefficient, absorption coefficient, electron energy loss spectra, and reflectivity, are computed for both the parallel and perpendicular components of electric field polarization. The higher absorption was found in the infrared regime. The present study shows that the functionalization of Si2BN QD by two hydrogen atoms is energetically stable. It offers a promising application of Si2BN QD, which can be used in optical nanodevices such as photodetectors and biomedical imagination.

Highlights

In all of the available alternative energy sources such as solar batteries and fuel cells, hydrogen is the substantial reassuring candidate to fulfill rapidly enhancing demand as an alternative
The present study shows that the functionalization of Si2BN quantum dots (QDs) by two hydrogen atoms is energetically stable
It offers a promising application of Si2BN QD, which can be used in optical nanodevices such as photodetectors and biomedical imagination

Summary

Introduction

In all of the available alternative energy sources such as solar batteries and fuel cells, hydrogen is the substantial reassuring candidate to fulfill rapidly enhancing demand as an alternative. The frequency-dependent optical properties, such as refractive index, extinction coefficient, absorption coefficient, electron energy loss spectra, and reflectivity, are computed for both the parallel and perpendicular components of electric field polarization. The real and imaginary parts of the complex dielectric functions are calculated in the electric field polarized parallel (E||X) and perpendicular (E⊥Z) to the material.

Results

Conclusion