Soluble direct-band-gap semiconductors LiAsS2 and NaAsS 2: Large electronic structure effects from weak As⋯S interactions and strong nonlinear optical response

Tarun K. Bera, Jung Hwan Song, Arthur J. Freeman, Joon I. Jang, John B. Ketterson, Mercouri G. Kanatzidis

Research output: Contribution to journalArticle

124 Citations (Scopus)


Bridging the gap: Li1-xNaxAsS2 (x=0-1) species are found to be a new class of polar direct-gap semiconductors, which display a strong second harmonic generator (SHG) response. The anomalous band-gap trend and their direct-band-gap nature was studied by calculations. The 1.6 eV direct energy gap of LiAsS2 coupled with its high solubility makes it promising as an efficient light harvesting component in solar cells. (Graph Presented)

Original languageEnglish
Pages (from-to)7828-7832
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number41
Publication statusPublished - Sep 29 2008



  • Chalcogenides
  • Electronic structure
  • Nonlinear optics
  • Semiconductors
  • Thioarsenates

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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