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Mater Sci Nanotechnol 2017 | Volume 1 Issue 2

allied

academies

Nanomaterials and Nanochemistry

November 29-30, 2017 | Atlanta, USA

International Conference on

eveloping an atomistic understanding of electromechanical

responses is a prerequisite for the bottom-up design of

nanoelectromechanical systems. This presentation focuses on

atomistic simulations of piezoelectric responses in aperiodic

systems such as molecules, nanoparticles, or biomolecule

agglomerates. More specifically, we develop an analytical

approach to predict molecular piezoelectric coefficients from

first principles (density functional theory) and introduce

a formalism that unifies the description of molecular and

mesoscopic responses. Based on this new approach, we

develop computational procedures that expedite the first

principles calculation of piezoelectric tensors for molecular

systems. Numerical benchmarks demonstrate that the results

from our analytical theory are fully consistent with numerical

computations at drastically reduced computational cost. Most

importantly, our approaches (i) reduce the time for developing

new candidates from months in the laboratory down to hours

and (ii) have the potential to be truly predictive even in the

absence of experimental data.

Speaker Biography

Daniel S Lambrecht has completed his Ph.D from the University of Tuebingen, Germany,

and performed his postdoctoral research at the University of California, Berkeley, USA.

He is an Assistant Professor of Chemistry at the University of Pittsburgh, USA. He has

over 35 publications that have been cited over 2,100 times, and his publication H- and

i10-index are 19 and 26, respectively. He has received several national recognitions,

including a 2017 Cottrell Scholar Award from the Research Corporation for Science

Advancement, USA, and a Kekulé Award from the Association of Chemical Industry

(VCI), Germany.

Daniel S Lambrecht

University of Pittsburgh, USA

First-principles prediction of molecular piezoelectrics for nanoelectromechanical

systems