Published May 12, 2015 | Version v1
Journal article Metadata-only

The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)

Creators

  • 1. Department of Physics, School of Science, Shihezi University, Shihezi 832000 (China)
  • 2. University of Chinese Academy of Sciences, Beijing 100049 (China)
  • 3. Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011 (China)
  • 4. Engineering Department of Chemistry and Environment, Xinjiang Institute of Engineering, 236 Nanchang Road, Urumqi 830091 (China)

Description

Highlights: • Enhanced birefringence and SHG response of Pb2B5O9Cl comparison with its isostructural M2B5O9Cl. • The enhancement originates from the covalent interaction of Pb and O atoms. • The interaction of Pb–O reduces the bandgap comparison with its isostructural M2B5O9Cl. - Abstract: It is important to investigate the electronic structures and optical properties of the UV NLO compound containing lone-pairs electrons, aiming to make a subtle balance among relative large SHG response, big birefringence and deep bandgap. In this paper, the electronic structures and optical properties of M2B5O9Cl (M = Sr, Ba, and Pb) have been investigated using the DFT method. The results show that the enhanced birefringence and SHG response are found in Pb2B5O9Cl comparison with that of Sr2B5O9Cl and Ba2B5O9Cl. And the enhanced birefringence and SHG response in Pb2B5O9Cl originate from the covalent interaction between the oxygen and lead atoms

Availability note (English)

Available from http://dx.doi.org/10.1016/j.chemphys.2015.04.001

Additional details

Identifiers

DOI
10.1016/j.chemphys.2015.04.001;
PII
S0301-0104(15)00090-7;

Publishing Information

Journal Title
Chemical Physics
Journal Volume
453-454
Journal Page Range
p. 42-46
ISSN
0301-0104
CODEN
CMPHC2

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
47034265
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ATOMS; BARIUM CHLORIDES; BIREFRINGENCE; BORATES; COMPARATIVE EVALUATIONS; COVALENCE; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; LEAD; LEAD CHLORIDES; OPTICAL PROPERTIES; OXYGEN; STRONTIUM CHLORIDES
Descriptors DEC
ALKALINE EARTH METAL COMPOUNDS; BARIUM COMPOUNDS; BARIUM HALIDES; BORON COMPOUNDS; CALCULATION METHODS; CHLORIDES; CHLORINE COMPOUNDS; ELEMENTARY PARTICLES; ELEMENTS; EVALUATION; FERMIONS; HALIDES; HALOGEN COMPOUNDS; LEAD COMPOUNDS; LEAD HALIDES; LEPTONS; METALS; NONMETALS; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; REFRACTION; STRONTIUM COMPOUNDS; STRONTIUM HALIDES; VARIATIONAL METHODS

Optional Information

Copyright
Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.