First principles modeling of grain boundaries in CdTe

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution


A fundamental understanding of the role of vacancies, interstitials, dislocations and grain boundaries on the electronic structure of CdTe may lead to efficiency improvements. Atomistic-level characterization, including microscopy and first principles modeling, is crucial in developing such a fundamental understanding. In the present work, we built atomistic grain boundary and dislocation core models directly from the STEM images using image analysis methods and crystallographic information at the interface. Grain boundaries are modeled using first principles density functional theory (DFT) calculations. Electronic structures of large-scale grain models are also computed with an accurate hybrid functional (HSE06). We report the electronic density of states (DOS) and electrostatic potential profiles of different CdTe grain boundaries to understand charge carrier interactions. Thermodynamics of point defects and pairs of point defects that can exist on or near grain boundaries are studied and pertaining changes in electronic structure are reported. The implications of these electronic structure changes at grain boundaries on photovoltaic performance, and corresponding strategies to improve performance, are discussed.

Original languageEnglish (US)
Title of host publication2017 IEEE 44th Photovoltaic Specialist Conference, PVSC 2017
PublisherInstitute of Electrical and Electronics Engineers Inc.
Number of pages4
ISBN (Electronic)9781509056057
StatePublished - 2017
Event44th IEEE Photovoltaic Specialist Conference, PVSC 2017 - Washington, United States
Duration: Jun 25 2017Jun 30 2017

Publication series

Name2017 IEEE 44th Photovoltaic Specialist Conference, PVSC 2017


Other44th IEEE Photovoltaic Specialist Conference, PVSC 2017
Country/TerritoryUnited States


  • CdTe
  • Density functional theory
  • Grain boundaries

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Electrical and Electronic Engineering
  • Electronic, Optical and Magnetic Materials


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