Molecular electronics: first principles and model approaches
Citation:
Amaury de Melo Souza, 'Molecular electronics: first principles and model approaches', [thesis], Trinity College (Dublin, Ireland). School of Physics, 2015, pp 218Abstract:
This thesis deals with the application and the development of computational tools for the study of ground state and electronic transport properties of molecular junctions. The calculations can be divided in two main categories, depending on whether they are based on first-principles or model Hamiltonians, respectively. From the point of view of first- principles calculations, the ground state properties are studied within density functional theory (DFT) and the electronic transport within the non-equilibrium Green’s functions (NEGF) formalism. From the point of view of model Hamiltonians, the electronic transport is calculated by means of the density matrix formalism by solving master equations (ME), where all the parameters can be obtained from first-principles calculations. These approaches allow us to study the electronic transport in different regimes: for strong electrode-molecule coupling, where tunneling is the doming mechanism, as well as for weak electronic coupling, where Coulomb blockade dominates.
Author: Melo Souza, Amaury de
Advisor:
Sanvito, StefanoQualification name:
Doctor of Philosophy (Ph.D.)Publisher:
Trinity College (Dublin, Ireland). School of PhysicsNote:
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Full text availableKeywords:
Physics, Ph.D., Ph.D. Trinity College DublinMetadata
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