Cover Image

Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study

To realize the efficient frequency conversion, the nonlinear ultraviolet crystal must exhibit strong second harmonic generation and possible phase-matching condition. The current first principles calculations predict that SrBi2B2O7 represents potentially a new class of materials with such characteri...

Full description

Saved in:
Bibliographic Details
Main Authors: Stambouli, Naouel Boudghene, Ouahrani, Tarik, Badawi, Michael, Reshak, Ali H., Azizi, Sihem
Format: Article
Published: Elsevier 2019
Subjects:
Q Science (General)
QC Physics
Online Access:http://eprints.um.edu.my/23391/
https://doi.org/10.1016/j.jallcom.2019.06.346
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.um.eprints.23391
record_format eprints
spelling my.um.eprints.233912020-01-13T01:05:51Z http://eprints.um.edu.my/23391/ Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study Stambouli, Naouel Boudghene Ouahrani, Tarik Badawi, Michael Reshak, Ali H. Azizi, Sihem Q Science (General) QC Physics To realize the efficient frequency conversion, the nonlinear ultraviolet crystal must exhibit strong second harmonic generation and possible phase-matching condition. The current first principles calculations predict that SrBi2B2O7 represents potentially a new class of materials with such characteristics. For this aim, we present the first analysis of dynamical, bonding, linear and nonlinear optical properties of the SrBi2B2O7 single crystal. To untangle such properties, both density functional theory calculation and topological analysis were used. It is found that the compound exhibits a wide indirect band gap and an interesting bonding motif. In particular, the distortion caused by the stereochemically active lone pair of the s-state in the Bi3+ unit favors the enhancement of local dipole moment. In addition, the refraction index, absorption spectrum, phase matching and second harmonic properties were calculated and analyzed. According to the results, SrBi2B2O7 has a large d33 s-order susceptibility component which makes it a very promising UV nonlinear optical material. © 2019 Elsevier B.V. Elsevier 2019 Article PeerReviewed Stambouli, Naouel Boudghene and Ouahrani, Tarik and Badawi, Michael and Reshak, Ali H. and Azizi, Sihem (2019) Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study. Journal of Alloys and Compounds, 803. pp. 1127-1135. ISSN 0925-8388 https://doi.org/10.1016/j.jallcom.2019.06.346 doi:10.1016/j.jallcom.2019.06.346
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic Q Science (General)
QC Physics
spellingShingle Q Science (General)
QC Physics
Stambouli, Naouel Boudghene
Ouahrani, Tarik
Badawi, Michael
Reshak, Ali H.
Azizi, Sihem
Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study
description To realize the efficient frequency conversion, the nonlinear ultraviolet crystal must exhibit strong second harmonic generation and possible phase-matching condition. The current first principles calculations predict that SrBi2B2O7 represents potentially a new class of materials with such characteristics. For this aim, we present the first analysis of dynamical, bonding, linear and nonlinear optical properties of the SrBi2B2O7 single crystal. To untangle such properties, both density functional theory calculation and topological analysis were used. It is found that the compound exhibits a wide indirect band gap and an interesting bonding motif. In particular, the distortion caused by the stereochemically active lone pair of the s-state in the Bi3+ unit favors the enhancement of local dipole moment. In addition, the refraction index, absorption spectrum, phase matching and second harmonic properties were calculated and analyzed. According to the results, SrBi2B2O7 has a large d33 s-order susceptibility component which makes it a very promising UV nonlinear optical material. © 2019 Elsevier B.V.
format Article
author Stambouli, Naouel Boudghene
Ouahrani, Tarik
Badawi, Michael
Reshak, Ali H.
Azizi, Sihem
author_facet Stambouli, Naouel Boudghene
Ouahrani, Tarik
Badawi, Michael
Reshak, Ali H.
Azizi, Sihem
author_sort Stambouli, Naouel Boudghene
title Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study
title_short Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study
title_full Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study
title_fullStr Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study
title_full_unstemmed Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study
title_sort untangling electronic, optical and bonding properties of hexagonal bismuth borate srbi2b2o7 crystal for ultraviolet opto-electronic applications: an ab initio study
publisher Elsevier
publishDate 2019
url http://eprints.um.edu.my/23391/
https://doi.org/10.1016/j.jallcom.2019.06.346
_version_ 1657488202372481024
score 13.211869

Similar Items