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Electronic Structure and Derived Linear and Nonlinear Optical Properties of Chalcopyrites

Published online by Cambridge University Press:  10 February 2011

Walter R. L. Lambrecht ,
Sergey N. Rashkeev ,
Sukit Limpijumnong  and
Benjamin Segall
Walter R. L. Lambrecht
Affiliation:
Department of Phyiscs, Case Western Reserve University, Cleveland, Oh 44106-7079
Sukit Limpijumnong
Affiliation:
Department of Phyiscs, Case Western Reserve University, Cleveland, Oh 44106-7079
Benjamin Segall
Affiliation:
Department of Phyiscs, Case Western Reserve University, Cleveland, Oh 44106-7079
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Abstract

The electronic band structures were calculated for a number of chalcopyrites in both the II-IV-V2 and I-III-VI2 families using the linear muffin-tin orbital method. From these band structures, the second harmonic generation coefficients were calculated using a recently developed methodology in which a separation is made of inter- and intraband contributions. We found that the high value of d36 in CdGeAs2 is in large part due to the fact, that in this material, unlike in the other chalcopyrites, almost no compensation occurs between inter- and intraband contributions, the former one being unusually small. For the case of ZnGeP2, a detailed investigation of the band structure, reveals that it has an indirect band gap rather than a pseudodirect one. The implications of this for the interpretation of the optical spectra are discussed. Finally, for the I-III-VI2 materials, we find that the Te based materials have far higher d36 than the selenides. Combined with their potential for non-critical phase matching, this makes AgGaTe2 an interesting compound.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 607: Symposium OO – Infrared Applications of Semiconductors III , 1999 , 385
Copyright
Copyright © Materials Research Society 2000

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