Soluble Direct‐Band‐Gap Semiconductors LiAsS₂ and NaAsS₂: Large Electronic Structure Effects from Weak As⋅⋅⋅S Interactions and Strong Nonlinear Optical Response

Abstract

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. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2008/z801392_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.