Electronic structures and optical properties of AAl 2C 4 (A = Zn, Cd, Hg; C = S, Se) semiconductors - Details

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Abstract：

First-principles　density　functional　calculations　are　performed　to　study　the　geometries,　the　electronic　and　the　optical　properties　of　A　IIAl　2C　4　VI　(A　=　Zn,　Cd,　Hg;　C　=　S,　Se)　semiconductors　each　with　a　defect　chalcopyrite　structure.　For　the　linear　optical　properties,　five　compounds　show　good　transmissions　of　light　in　the　IR　and　part　of　visible　regions,　and　among　them　HgAl　2S　4　and　HgAl　2Se　4　possess　moderate　birefringences.　For　the　nonlinear　optical　properties,　the　strong　second　harmonic　generation　(SHG)　response　can　be　expected　for　these　crystals,　and　the　large　static　SHG　coefficients　(>　20　pm/V)　are　predicted　in　this　work.　The　SHG　response　of　A　IIAl　2C　4　VI　semiconductors　can　be　attributed　to　the　transitions　from　the　bands　near　the　top　of　valence　band　which　are　derived　from　S/Se　p　states　to　the　unoccupied　bands　that　are　contributed　by　p　states　of　Al　and　Hg　atoms.　By　comparing　with　the　optical　properties　of　the　commercialized　AgGaC　2　crystals,　our　results　indicate　that　HgAl　2S　4　and　HgAl　2Se　4　compounds　are　good　candidates　for　the　second-order　nonlinear　optical　crystals　in　the　IR　region.　©　Chinese　Physical　Society.

Keyword：

Band structure; Defect chalcopyrite structure; Density functional theory; Optical property

Community：

[ 1 ] [Chen, D.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, China
[ 2 ] [Xiao, H.-Y.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, China
[ 3 ] [Jia, W.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, China
[ 4 ] [Chen, H.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, China
[ 5 ] [Zhou, H.-G.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, China
[ 6 ] [Li, Y.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, China
[ 7 ] [Ding, K.-N.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, China
[ 8 ] [Zhang, Y.-F.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, China

Reprint 's Address：

[Chen, D.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, China

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Acta Physica Sinica

ISSN： 1000-3290

Year： 2012

Issue： 12

Volume： 61

1 . 0 1 6

JCR@2012

0 . 8 0 0

JCR@2023

JCR Journal Grade：3

CAS Journal Grade：4

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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