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Title: On the subject of phase transitions and thermoelectric properties
Author: Hardie, Duncan
ISNI:       0000 0004 7652 4329
Awarding Body: Cardiff University
Current Institution: Cardiff University
Date of Award: 2018
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In this work, Density Functional based Tight Binding methods are used according to the Non-Equilibrium Greens Function method, to calculate the thermoelectric properties of phosphorus materials and tin sulfide phases. The effects of several types of phase transitions, on the thermoelectric properties of these layered materials, are considered. It is shown that, not only is consideration of structural and electronic rearrangements within the operating conditions of thermoelectric materials necessary, but that the presence of structural phase transitions, in the absence of an electronic phase transition, may in fact be a powerful means of enhancing the thermoelectric properties of a material.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: QD Chemistry