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dc.contributor.authorConstantinescu, Gabriel Cristian
dc.date.accessioned2018-04-16T08:13:17Z
dc.date.available2018-04-16T08:13:17Z
dc.date.issued2018-05-19
dc.date.submitted2018-03-07
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/274876
dc.description.abstractResearch on two-dimensional (2D) materials currently occupies a sizeable fraction of the materials science community, which has led to the development of a comprehensive body of knowledge on such layered structures. However, the goal of this thesis is to deepen the understanding of the comparatively unknown heterostructures composed of different stacked layers. First, we utilise linear-scaling density functional theory (LS-DFT) to simulate intricate interfaces between the most promising layered materials, such as transition metal dichalcogenides (TMDC) or black phosphorus (BP) and hexagonal boron nitride (hBN). We show that hBN can protect BP from external influences, while also preventing the band-gap reduction in BP stacks, and enabling the use of BP heterostructures as tunnelling field effect transistors. Moreover, our simulations of the electronic structure of TMDC interfaces have reproduced photoemission spectroscopy observations, and have also provided an explanation for the coexistence of commensurate and incommensurate phases within the same crystal. Secondly, we have developed new functionality to be used in the future study of 2D heterostructures, in the form of a linear-response phonon formalism for LS-DFT. As part of its implementation, we have solved multiple implementation and theoretical issues through the use of novel algorithms.
dc.language.isoen
dc.rightsAll rights reserved
dc.rightsAll Rights Reserveden
dc.rights.urihttps://www.rioxx.net/licenses/all-rights-reserved/en
dc.subjectCondensed Matter
dc.subjectPhysics
dc.subject2D materials
dc.subjectDensity Functional Theory
dc.subjectElectronic Structure
dc.subjectDevice Simulation
dc.subjectVibrational Properties
dc.subjectCrystals
dc.titleLarge-scale density functional theory study of van-der-Waals heterostructures
dc.typeThesis
dc.type.qualificationlevelDoctoral
dc.type.qualificationnameDoctor of Philosophy (PhD)
dc.publisher.institutionUniversity of Cambridge
dc.publisher.departmentPhysics
dc.date.updated2018-04-13T10:06:00Z
dc.identifier.doi10.17863/CAM.22026
dc.type.qualificationtitlePhD in Theoretical Physics
cam.supervisorPayne, Michael
cam.supervisorHine, Nicholas
cam.thesis.fundingfalse
rioxxterms.freetoread.startdate2018-04-16


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