Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/156051
Title: COMPUTATIONAL DESIGN OF ALLOY MATERIALS FOR USE AS TRANSPARENT CONDUCTORS AND PHOTOCATALYSTS
Authors: WONG ZICONG MARVIN
ORCID iD:   orcid.org/0000-0003-1530-0340
Keywords: alloy, perovskite, MXene, cluster expansion, density functional theory
Issue Date: 18-Jan-2019
Citation: WONG ZICONG MARVIN (2019-01-18). COMPUTATIONAL DESIGN OF ALLOY MATERIALS FOR USE AS TRANSPARENT CONDUCTORS AND PHOTOCATALYSTS. ScholarBank@NUS Repository.
Abstract: Our work demonstrates systematic first-principles-based multiscale computational approach involving density functional theory and cluster expansion method to design alloy materials for potential applications as transparent conductors and water-splitting photocatalysts. Bulk three-dimensional perovskite BaxSr1-xO3 alloy system was firstly studied to validate the approach, followed by its implementation to alloys of a newly discovered and promising class of two-dimensional transition-metal carbides and/or nitrides, known as MXenes. Alloy phase diagrams of perovskite BaxSr1-xO3, and MXene Ti2(1-x)M'2xCO2 (where M' = Zr, Hf, V, Nb, and Ta) and Zr2(1-x)Hf2xCO2 systems are constructed to elucidate the structure-stability relationship of millions of different alloy configurations, from which thermodynamically stable ordered or solid-solution alloys are identified and their respective structural, mechanical, electronic, and optical properties are determined. With meticulous selection of appropriate alloyants and methodical stoichiometric engineering, we show the functional properties of alloy materials can therefore be tuned for enhanced synergistic transparent conducting and/or water-splitting photocatalytic performances.
URI: https://scholarbank.nus.edu.sg/handle/10635/156051
Appears in Collections:Ph.D Theses (Open)

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