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dc.contributor.authorMohamad Firdaus, Rosle
dc.contributor.authorFadhlul Wafi, Badrudin
dc.contributor.authorSiti Munirah, Hasanaly
dc.contributor.authorSiti Aminah, Mohd Noor
dc.contributor.authorMohamad Fariz, Mohamad Taib
dc.contributor.authorMuhd Zu Azhan, Yahya
dc.date.accessioned2021-02-09T01:25:11Z
dc.date.available2021-02-09T01:25:11Z
dc.date.issued2020-12
dc.identifier.citationInternational Journal of Nanoelectronics and Materials, vol.13(Special Issue), 2020, pages 235-242en_US
dc.identifier.issn1985-5761 (Printed)
dc.identifier.issn1997-4434 (Online)
dc.identifier.urihttp://dspace.unimap.edu.my:80/xmlui/handle/123456789/69608
dc.descriptionLink to publisher's homepage at http://ijneam.unimap.edu.myen_US
dc.description.abstractThe first principles study on the structural and electronic properties of Na3V2(PO4)3 (NVP) was performed using first principles calculation. Results on lattice constant, Mulliken analysis and density of state are discussed in this paper. Overall, lattice parameter calculation obtained using GGA-PBEsol functional is in better agreement with the experimental result. Based on atomic population, Na2 is expected to be sodiated first compared to Na1. From the bond order calculation, it was shown that the P-O bond provided thermal stability and contributed to the long-life cycle of the battery. The Na-O bond showed that the ionic character is essential for ion migration. From the Density of state, the overlapping between O 2p and P 3p orbitals forms a strong bond which supports the bond order result. In this study, the calculated band gap value was 2.06 eV and which then decreased to 0.4 eV upon desodiation. The effect of Molybdenum (Mo) substitution on NVP was also studied using virtual crystal approximation method. The volume of NVP increases with increasing amount of Mo6+ substitution which eases the migration of ions and this will be beneficial to the electrochemical performance. Thus, this substituted NVP with Mo (Na3V2-xMox(PO4)3) cathode material could be a potential candidate for sodium ion batteries.en_US
dc.language.isoenen_US
dc.publisherUniversiti Malaysia Perlis (UniMAP)en_US
dc.relation.ispartofseriesNANOSYM, 2019;
dc.subjectCathode materialen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectronic propertiesen_US
dc.subjectSodium-Ion batteryen_US
dc.subjectStructural propertiesen_US
dc.titleBenefits of molybdenum substitution in Na3V2(PO4)3 cathode material for sodium ion batteries: A first principles studyen_US
dc.typeArticleen_US
dc.contributor.urlmzay@upnm.edu.myen_US


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