Numerical simulation of structural electronic, optical and thermal properties of platinum dichalcogenides

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dc.contributor.authorMaregedze, Chris Nhamo
dc.date.accessioned2020-02-12T12:02:30Z
dc.date.available2020-02-12T12:02:30Z
dc.date.issued2019
dc.descriptionA dissertation submitted to the Faculty of Science, University of Witwatersrand in fulfillment of the requirements for the degree of Master of Science (MSc). School of Physics, University of Witwatersrand, Johannesburg May, 2019en_ZA
dc.description.abstractAn ever-growing interest in transition metal chalcogenide materials due to their intriguing properties has led to extensive investigations of their structural, electronic, optical and thermal properties and their applications as building blocks for optoelectric and thermoelectric devices. Properties of PtS2, PtSe2 and PtTe2 were investigated from first principles DFT calculations. PBE+TS functional had lattice parameters more comparable to experimental volume and were therefore used for further studies. Phonon and elastic constants calculations confirmed dynamical and mechanical stability. Pt was the dominant contributor to acoustic modes and as volume increased from S, Se to Te the frequency dispersion of acoustic modes decreased. Their bulk moduli increased as volume increased. Electronic, optical and thermal properties were explored to ascertain suitability as building blocks for optoelectric and thermoelectric devices. Optical properties illustrated anisotropy within the visible range, 1.6 eV-3.1 eV. Lattice thermal conductivity at 300K in out-of-plane was observed to be much lower compared to in-plane for all the materialsen_ZA
dc.description.librarianMT 2020en_ZA
dc.identifier.urihttps://hdl.handle.net/10539/28874
dc.language.isoenen_ZA
dc.titleNumerical simulation of structural electronic, optical and thermal properties of platinum dichalcogenidesen_ZA
dc.typeThesisen_ZA
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