Creation and Analysis of Atomic Structures for CdTe Bi-crystal Interfaces by the Grain Boundary Genie

Conference · Thu Jan 01 00:00:00 EST 2015

DOI:https://doi.org/10.1109/PVSC.2015.7355936· OSTI ID:1335941

Buurma, Christopher; Sen, Fatih G.; Paulauskas, Tadas; Sun, Ce; Kim, Moon; Sivananthan, Sivalingam; Klie, Robert F; Chan, Maria K. Y.

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.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 1335941
• Resource Relation: Conference: 42nd IEEE Photovoltaic Specialists Conference, 06/14/15 - 06/19/15, New Orleans, LA, US
• Country of Publication: United States
• Language: English