Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2225
Title: Crystal Structure and Band Gap Engineering in Polyoxometalate-Based Inorganic-Organic Hybrids
Authors: Roy, Soumyabrata
Sarkar, Sumanta
Pan, Jaysree
Waghmare, Umesh V.
Dhanya, R.
Narayana, Chandrabhas
Peter, Sebastian C.
Keywords: Chemistry
Transition-Metal Oxides
Augmented-Wave Method
Solar-Cells
Perovskites
Efficient
Architecture
Interface
Composite
Field
Issue Date: 2016
Publisher: American Chemical Society
Citation: Roy, S.; Sarkar, S.; Pan, J.; Waghmare, U. V.; Dhanya, R.; Narayana, C.; Peter, S. C., Crystal Structure and Band Gap Engineering in Polyoxometalate-Based Inorganic-Organic Hybrids. Inorganic Chemistry 2016, 55 (7), 3364-3377 http://dx.doi.org/10.1021/acs.inorgchem.5b02718
Inorganic Chemistry
55
7
Abstract: We have demonstrated engineering of the electronic band gap of the hybrid materials based on POMs (polyoxometalates), by controlling its structural complexity through variation in the conditions of synthesis. The pH- and temperature-dependent studies give a clear insight into how these experimental factors affect the overall hybrid structure and its properties. Our structural manipulations have been successful in effectively tuning the optical band gap and electronic band structure of this kind of hybrids, which can find many applications in the field of photovoltaic and semiconducting devices. We have also addressed a common crystallographic disorder observed in Keggin-ion (one type of heteropolyoxometalate [POMs])-based hybrid materials. Through a combination of crystallographic, spectroscopic, and theoretical analysis of four new POM-based hybrids synthesized with tactically varied reaction conditions, we trace the origin and nature of the disorder associated with it and the subtle local structural coordination involved in its core picture. While the crystallography yields a centrosymmetric structure with planar coordination of Si, our analysis with XPS, IR, and Raman spectroscopy reveals a tetrahedral coordination with broken inversion symmetry, corroborated by first-principles calculations.
Description: Restricted Access
URI: http://hdl.handle.net/10572/2225
ISSN: 0020-1669
Appears in Collections:Research Articles (Umesh V. Waghmare)
Research Papers (Sebastian C. Peter)

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