Modeling Electronic Transport in Fullerene-Based Materials using a Wide-Band Limit Complex Absorbing Potential Self-Energy Approach

Vol 2, 2023 - 165612
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Abstract

To establish an efficient low-demand methodology to calculate electronic transport in materials.

To present details concerning the Wide-Band Limit Absorbing Potential (WBL-CAP) approximation.

Assess WBL-CAP performance for studying extended molecular systems.

The combination of WBL-CAP and DFT enables the efficient computation of the transmission function.

WBL-CAP approximation is sensible concerning the chemical composition of the extended system.

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Institutions
  • 1 Universidade Federal de Alagoas / Instituto de Química e Biotecnologia
  • 2 Universidade Federal de Pernambuco - UFPE
Track
  • Electronic Structure
Keywords
transmission function; conductance; complex absorbing potential; DFT