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Title: The atomic structure, band gap, and electrostatic potential at the (112)[11{sup ¯}0] twin grain boundary of CuInSe{sub 2}

To develop a higher efficiency thin-film compound photovoltaic (PV) cell, it is crucial to understand not only the key factors determining the stability of the grain boundary (GB) but also the band gap and band bending at the GB in the photoabsorption layer. In this study, we investigate the atomic structure, band gap, and electrostatic potential at the (112)[11{sup ¯}0] twin GB of CuInSe{sub 2} (CIS), which is typically used in the photoabsorption layer in thin-film compound PV cells. We utilize aberration-corrected scanning transmission electron microscopy and first-principles hybrid-functional calculations. We find that the formation energies of the twin GB in CIS are very small: 0.03–0.15 J/m{sup 2}. The local coordination of the Se at the GB is a primary factor modulating the GB energy, band gap, and the electrostatic potential at the GB.
Authors:
;  [1] ; ;  [2] ;  [3]
  1. Institute of Industrial Science, The University of Tokyo, 4-6-1, Komaba, Meguro, Tokyo 153-8505 (Japan)
  2. Materials and Structures Laboratory, Tokyo Institute of Technology, Mailbox R3-1, 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8503 (Japan)
  3. (Japan)
Publication Date:
OSTI Identifier:
22262625
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; EFFICIENCY; FORMATION HEAT; GRAIN BOUNDARIES; PHOTOVOLTAIC EFFECT; THIN FILMS; TRANSMISSION ELECTRON MICROSCOPY