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Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Xuean, Chen, Auluck, Sushil, Dr., Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier Ltd 2014
Subjects:
Optical materials
Semiconductors
Crystal growth
X-ray diffraction
Crystal structure
Optical properties
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/31181
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spelling my.unimap-311812014-01-13T08:15:32Z Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization Ali Hussain, Reshak, Prof. Dr. Xuean, Chen Auluck, Sushil, Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. maalidph@yahoo.co.uk xueanchen@bjut.edu.cn sauluck@iitk.ac.in kamarudin@unimap.edu.my Optical materials Semiconductors Crystal growth X-ray diffraction Crystal structure Optical properties Link to publisher's homepage at http://www.elsevier.com/ An oxoborate, (Pb 3O) 2(BO 3) 2WO 4, has been prepared by solid-state reaction methods below 620°C. Single-crystal XRD analysis shows that it crystallizes in the orthorhombic group Cmcm with a = 18.480(4) , b = 6.3567(13) , c = 11.672(2) , Z = 4. The crystal structure is composed of one-dimensional 1/∞ [Pb 3O] 4+ chains formed by corner-sharing OPb 4 tetrahedra. BO 3 and WO 4 groups are located around the chains to hold them together via PbO bonds. The IR spectra further confirmed the presence of BO 3 groups. Furthermore we have performed theoretical calculations by employing the all-electron full potential linearized augmented plane wave (FP-LAPW) method to solve the Kohn Sham equations. Starting from our XRD data we have optimized the atomic positions by minimizing the forces. These are used to calculate the electronic band structure, the atomic site-decomposed density of states, electron charge density and the chemical bonding features. The calculated electronic band structure and densities of states suggest that this oxoborate possesses a wide energy band gap. The valence band maxima and the conduction band minima are located at Y point in the Brillouin zone resulting in a direct energy band gap of 2.3 eV using the local density approximation and 2.6 eV for the Engel-Vosko generalized gradient approximation. This compares well with our experimentally measured energy band gap of 2.9 eV. From our calculated electron charge density distribution, we obtain an image of the electron clouds that surround the molecules in the unit cell of the crystal. The chemical bonding features were analyzed and the substantial covalent interactions are observed between Pb and O, B and O and W and O atoms. 2014-01-13T08:15:32Z 2014-01-13T08:15:32Z 2012-09 Article Materials Research Bulletin, vol. 47(9), 2012, pages 2552-2560 0025-5408 http://www.sciencedirect.com/science/article/pii/S0025540812003637 http://dspace.unimap.edu.my:80/dspace/handle/123456789/31181 en Elsevier Ltd
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Optical materials
Semiconductors
Crystal growth
X-ray diffraction
Crystal structure
Optical properties
spellingShingle Optical materials
Semiconductors
Crystal growth
X-ray diffraction
Crystal structure
Optical properties
Ali Hussain, Reshak, Prof. Dr.
Xuean, Chen
Auluck, Sushil, Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization
description Link to publisher's homepage at http://www.elsevier.com/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
Xuean, Chen
Auluck, Sushil, Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Xuean, Chen
Auluck, Sushil, Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization
title_short Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization
title_full Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization
title_fullStr Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization
title_full_unstemmed Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization
title_sort single-crystal oxoborate (pb 3o) 2(bo 3) 2wo 4: growth and characterization
publisher Elsevier Ltd
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/31181
_version_ 1643796492428771328
score 13.222552

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