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Structure and Properties of Cd4P2Cl3, an Analogue of CdS

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dc.contributor.author Roy, Anand
dc.contributor.author Shenoy, U. Sandhya
dc.contributor.author Manjunath, K.
dc.contributor.author Vishnoi, Pratap
dc.contributor.author Waghmare, Umesh V.
dc.contributor.author Rao, C. N. R.
dc.date.accessioned 2017-01-24T06:21:47Z
dc.date.available 2017-01-24T06:21:47Z
dc.date.issued 2016
dc.identifier.citation Roy, A.; Shenoy, U. S.; Manjunath, K.; Vishnoi, P.; Waghmare, U. V.; Rao, C. N. R., Structure and Properties of Cd4P2Cl3, an Analogue of CdS. Journal of Physical Chemistry C 2016, 120 (28), 15063-15069 http://dx.doi.org/10.1021/acs.jpcc.6b04058 en_US
dc.identifier.citation Journal of Physical Chemistry C en_US
dc.identifier.citation 120 en_US
dc.identifier.citation 28 en_US
dc.identifier.issn 1932-7447
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2099
dc.description Restricted Access en_US
dc.description.abstract Substitution of the sulfide ions in CdS by aliovalent P3- and Cl- ions is known to markedly affect the electronic structure and properties, reducing the band gap of the semiconductor. The decrease in band gap arises because the P (3p) states occupy the top of the valence band while the Cl (3p) orbitals lie deep down in energy. Progressive substitution of S by equal proportions of P and Cl should result in CdP0.5Cl0.5 or Cd2PCl. We have investigated the electronic structure of this compound and carried out first-principles calculations to understand the electronic structure and properties. Interestingly, Cd4P2Cl3 is a semiconductor with a band gap of 2.36 eV comparable to that of CdS, and it exhibits a photoluminescence band at 580 nm similar to CdS. Its conduction band and valence band edges are appropriately placed with respect to the water redox potentials, for it to exhibit excellent hydrogen evolution by photochemical water splitting. Visible-light induced hydrogen evolution rate of 1007(+/- 23) and 54(+/- 4) mu mol h(-1) g(-1) has been obtained in the presence and absence of sacrificial agent. Hydrogen evolution in the absence of any sacrificial agent and the absence of photocorrosion seems to be unique features of Cd4P2Cl3. en_US
dc.description.uri http://dx.doi.org/10.1021/acs.jpcc.6b04058 en_US
dc.language.iso English en_US
dc.publisher American Chemical Society en_US
dc.rights @American Chemical Society, 2016 en_US
dc.subject Chemistry en_US
dc.subject Materials Science en_US
dc.subject Electronic-Structure en_US
dc.subject Hydrogen-Production en_US
dc.subject Carbon Nitride en_US
dc.subject Photocatalysis en_US
dc.subject Substitution en_US
dc.subject Photophysics en_US
dc.subject Light en_US
dc.title Structure and Properties of Cd4P2Cl3, an Analogue of CdS en_US
dc.type Article en_US


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