Why Some Noncentrosymmetric Borates Do Not Make Good Nonlinear Optical Materials: A Case Study with K3B5O8(OH)2

Fenghua Ding, Matthew L. Nisbet, Weiguo Zhang, P. Shiv Halasyamani, Liyuan Chai, Kenneth R Poeppelmeier

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Synthesis of deep-ultraviolet (DUV) transparent materials, especially those with noncentrosymmetric structures, remains a great challenge in the solid-state chemistry community. A new DUV transparent borate, K3B5O8(OH)2, was discovered with a short absorption edge below 200 nm. The title compound crystallizes in a noncentrosymmetric, polar space group, Fdd2 (point group mm2), with the following cell parameters: a = 13.736(9) Å, b = 19.317(12) Å, c = 7.606(5) Å. The structure of K3B5O8(OH)2 features a 3D framework composed of [B5O8(OH)2]3- basic building units that are linked by contacts with K+ cations and O-H···O hydrogen bonds. Second harmonic generation (SHG) measurements were performed, and an SHG efficiency of 0.5 × SiO2 was observed. Symmetry dictates that the 14 component of the macroscopic NLO susceptibility is equal to zero in mm2, which prevents the maximal component of the microscopic NLO susceptibility for [B5O8(OH)2]3- units (14) from contributing to the macroscopic NLO susceptibility of the crystal and therefore limits the SHG efficiency. In contrast, large SHG effects can be observed from compounds containing [B5O10] units that crystallize in point groups with nonzero 14, such as 222. These findings provide insight into understanding the relationship between crystal structure and SHG efficiency in [B5O10]-based compounds and discovering other borate-based DUV materials.

Original languageEnglish
Pages (from-to)11801-11808
Number of pages8
JournalInorganic Chemistry
Volume57
Issue number18
DOIs
Publication statusPublished - Sep 17 2018

Fingerprint

Borates
Optical materials
optical materials
Harmonic generation
borates
harmonic generations
Point groups
magnetic permeability
transparence
Cations
Hydrogen bonds
Crystal structure
chemistry
hydrogen bonds
solid state
cations
Crystals
crystal structure
symmetry
synthesis

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

Why Some Noncentrosymmetric Borates Do Not Make Good Nonlinear Optical Materials : A Case Study with K3B5O8(OH)2. / Ding, Fenghua; Nisbet, Matthew L.; Zhang, Weiguo; Halasyamani, P. Shiv; Chai, Liyuan; Poeppelmeier, Kenneth R.

In: Inorganic Chemistry, Vol. 57, No. 18, 17.09.2018, p. 11801-11808.

Research output: Contribution to journalArticle

Ding, Fenghua ; Nisbet, Matthew L. ; Zhang, Weiguo ; Halasyamani, P. Shiv ; Chai, Liyuan ; Poeppelmeier, Kenneth R. / Why Some Noncentrosymmetric Borates Do Not Make Good Nonlinear Optical Materials : A Case Study with K3B5O8(OH)2. In: Inorganic Chemistry. 2018 ; Vol. 57, No. 18. pp. 11801-11808.
@article{23ccda0a0af74ba0bdaf09295031c46c,
title = "Why Some Noncentrosymmetric Borates Do Not Make Good Nonlinear Optical Materials: A Case Study with K3B5O8(OH)2",
abstract = "Synthesis of deep-ultraviolet (DUV) transparent materials, especially those with noncentrosymmetric structures, remains a great challenge in the solid-state chemistry community. A new DUV transparent borate, K3B5O8(OH)2, was discovered with a short absorption edge below 200 nm. The title compound crystallizes in a noncentrosymmetric, polar space group, Fdd2 (point group mm2), with the following cell parameters: a = 13.736(9) {\AA}, b = 19.317(12) {\AA}, c = 7.606(5) {\AA}. The structure of K3B5O8(OH)2 features a 3D framework composed of [B5O8(OH)2]3- basic building units that are linked by contacts with K+ cations and O-H···O hydrogen bonds. Second harmonic generation (SHG) measurements were performed, and an SHG efficiency of 0.5 × SiO2 was observed. Symmetry dictates that the 14 component of the macroscopic NLO susceptibility is equal to zero in mm2, which prevents the maximal component of the microscopic NLO susceptibility for [B5O8(OH)2]3- units (14) from contributing to the macroscopic NLO susceptibility of the crystal and therefore limits the SHG efficiency. In contrast, large SHG effects can be observed from compounds containing [B5O10] units that crystallize in point groups with nonzero 14, such as 222. These findings provide insight into understanding the relationship between crystal structure and SHG efficiency in [B5O10]-based compounds and discovering other borate-based DUV materials.",
author = "Fenghua Ding and Nisbet, {Matthew L.} and Weiguo Zhang and Halasyamani, {P. Shiv} and Liyuan Chai and Poeppelmeier, {Kenneth R}",
year = "2018",
month = "9",
day = "17",
doi = "10.1021/acs.inorgchem.8b01965",
language = "English",
volume = "57",
pages = "11801--11808",
journal = "Inorganic Chemistry",
issn = "0020-1669",
publisher = "American Chemical Society",
number = "18",

}

TY - JOUR

T1 - Why Some Noncentrosymmetric Borates Do Not Make Good Nonlinear Optical Materials

T2 - A Case Study with K3B5O8(OH)2

AU - Ding, Fenghua

AU - Nisbet, Matthew L.

AU - Zhang, Weiguo

AU - Halasyamani, P. Shiv

AU - Chai, Liyuan

AU - Poeppelmeier, Kenneth R

PY - 2018/9/17

Y1 - 2018/9/17

N2 - Synthesis of deep-ultraviolet (DUV) transparent materials, especially those with noncentrosymmetric structures, remains a great challenge in the solid-state chemistry community. A new DUV transparent borate, K3B5O8(OH)2, was discovered with a short absorption edge below 200 nm. The title compound crystallizes in a noncentrosymmetric, polar space group, Fdd2 (point group mm2), with the following cell parameters: a = 13.736(9) Å, b = 19.317(12) Å, c = 7.606(5) Å. The structure of K3B5O8(OH)2 features a 3D framework composed of [B5O8(OH)2]3- basic building units that are linked by contacts with K+ cations and O-H···O hydrogen bonds. Second harmonic generation (SHG) measurements were performed, and an SHG efficiency of 0.5 × SiO2 was observed. Symmetry dictates that the 14 component of the macroscopic NLO susceptibility is equal to zero in mm2, which prevents the maximal component of the microscopic NLO susceptibility for [B5O8(OH)2]3- units (14) from contributing to the macroscopic NLO susceptibility of the crystal and therefore limits the SHG efficiency. In contrast, large SHG effects can be observed from compounds containing [B5O10] units that crystallize in point groups with nonzero 14, such as 222. These findings provide insight into understanding the relationship between crystal structure and SHG efficiency in [B5O10]-based compounds and discovering other borate-based DUV materials.

AB - Synthesis of deep-ultraviolet (DUV) transparent materials, especially those with noncentrosymmetric structures, remains a great challenge in the solid-state chemistry community. A new DUV transparent borate, K3B5O8(OH)2, was discovered with a short absorption edge below 200 nm. The title compound crystallizes in a noncentrosymmetric, polar space group, Fdd2 (point group mm2), with the following cell parameters: a = 13.736(9) Å, b = 19.317(12) Å, c = 7.606(5) Å. The structure of K3B5O8(OH)2 features a 3D framework composed of [B5O8(OH)2]3- basic building units that are linked by contacts with K+ cations and O-H···O hydrogen bonds. Second harmonic generation (SHG) measurements were performed, and an SHG efficiency of 0.5 × SiO2 was observed. Symmetry dictates that the 14 component of the macroscopic NLO susceptibility is equal to zero in mm2, which prevents the maximal component of the microscopic NLO susceptibility for [B5O8(OH)2]3- units (14) from contributing to the macroscopic NLO susceptibility of the crystal and therefore limits the SHG efficiency. In contrast, large SHG effects can be observed from compounds containing [B5O10] units that crystallize in point groups with nonzero 14, such as 222. These findings provide insight into understanding the relationship between crystal structure and SHG efficiency in [B5O10]-based compounds and discovering other borate-based DUV materials.

UR - http://www.scopus.com/inward/record.url?scp=85052859855&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85052859855&partnerID=8YFLogxK

U2 - 10.1021/acs.inorgchem.8b01965

DO - 10.1021/acs.inorgchem.8b01965

M3 - Article

AN - SCOPUS:85052859855

VL - 57

SP - 11801

EP - 11808

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 18

ER -