@inproceedings{7cda713619224d3c9748ed83e03963d3,
title = "Creation and analysis of atomic structures for CdTe bi-crystal interfaces by the grain boundary genie",
abstract = "Grain boundaries (GB) in poly-CdTe solar cells play an important role in species diffusion, segregation, defect formation, and carrier recombination. While the creation of specific high-symmetry interfaces can be straight forward, the creation of general GB structures in many material systems is difficult if periodic boundary conditions are to be enforced. Here we describe a novel algorithm and implementation to generate initial general GB structures for CdTe in an automated way, and we investigate some of these structures using density functional theory (DFT). Example structures include those with bi-crystals already fabricated for comparison, and those planning to be investigated in the future.",
keywords = "Computer Simulation, Grain Boundaries",
author = "Christopher Buurma and Sen, {Fatih G.} and Tadas Paulauskas and Ce Sun and Moon Kim and Sivalingam Sivananthan and Klie, {Robert F.} and Chan, {Maria K.Y.}",
note = "Publisher Copyright: {\textcopyright} 2015 IEEE.; 42nd IEEE Photovoltaic Specialist Conference, PVSC 2015 ; Conference date: 14-06-2015 Through 19-06-2015",
year = "2015",
month = dec,
day = "14",
doi = "10.1109/PVSC.2015.7355936",
language = "English (US)",
series = "2015 IEEE 42nd Photovoltaic Specialist Conference, PVSC 2015",
publisher = "Institute of Electrical and Electronics Engineers Inc.",
booktitle = "2015 IEEE 42nd Photovoltaic Specialist Conference, PVSC 2015",
address = "United States",
}