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Prof. Jeffrey B. Neaton, talk

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16:00 – 17:00 20 Jan 2015
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Room N115
Marconi/Physics Building
Dublin City University
Dublin 9

Speakers: Prof. Jeffrey B. Neaton, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

The ability to harness new materials for energy applications hinges on the development of
intuition connecting their functionality to chemical composition, atomic-scale structure,
dimensionality, and environment. Here I will describe what can be learned from new ab initio
computational approaches – based on density functional theory (DFT) and many-body
perturbation theory (MBPT), without adjustable empirical parameters – for prediction of
spectroscopic and transport phenomena in a selection of complex materials. First, I will describe
a predictive theory of interfacial level alignment at organic-inorganic interfaces, and its
application to self-assembled monolayers and the conductance, thermopower, and rectification of
single-molecule junctions, the smallest circuits imaginable. Second, I will describe new
calculations of hot carrier phonon-assisted relaxation in semiconductors relevant to
photovoltaics, and predict optimal means for extracting energetic electrons and holes via
nanostructuring. Finally, time permitting, I will discuss the excitonic properties of organic
molecular crystals, where weak coupling between monomer constituents can lead to another
route for surpassing the Shockley-Queisser limit, namely singlet fission.

Event type: Lecture/Talk
Organised by: IOP Ireland
Contact details: Eamonn Cunningham
eamonn.cunningham@dcu.ie

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Location icon
Room N115
Marconi/Physics Building
Dublin City University
Dublin 9
Clock icon
16:00 – 17:00 20 Jan 2015
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Invite friends
Link copied!