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Compositionally induced valence-band offset at the grain boundary of polycrystalline chalcopyrites creates a hole barrier
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9050-5445
2005 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 87, no 21Article in journal (Refereed) Published
Abstract [en]

First-principles calculations of model grain boundaries (GBs) in CuInSe2 and CaGaSe2 show that cation-terminated GBs have a valence-band offset with respect to the grain interior (GI). This offset repels holes from the GBs, thus depriving electrons there from recombination at the GB defects. Anion-terminated GBs have no such valence offset. CuGaSe2 has, in addition, a conduction-band offset at the GB/GI interface, attracting electrons to the GBs. These features explain how polycrystalline chalcopyrite solar cells could outperform their crystalline counterparts.

Place, publisher, year, edition, pages
2005. Vol. 87, no 21
Keyword [en]
cu(in,ga)se-2 thin-films, solar-cells, gap, depletion, cuinse2
URN: urn:nbn:se:kth:diva-15183DOI: 10.1063/1.2132537ISI: 000233362300023ScopusID: 2-s2.0-27844475333OAI: diva2:333224
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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