Optical conductivity enhancement and band gap opening with silicon doped graphene

The linear optical and electronic properties of a monolayer graphene sheet are investigated using the Density Functional Theory within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. Three approaches are used in this work: The Generalized Gradient Approximation (GGA), the Tra...

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Bibliographic Details
Published inCarbon (New York) Vol. 94; pp. 1021 - 1027
Main Authors Houmad, M., Zaari, H., Benyoussef, A., El Kenz, A., Ez-Zahraouy, H.
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 01.11.2015
Subjects
Ab initio calculations
Approximation
Carbon
Doping
Electronic structure
Graphene
Mathematical analysis
Optical properties
Plane waves
Semiconductors
Silicon
Electronic structure
Ab initio calculations
Semiconductors
Optical properties
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Summary:The linear optical and electronic properties of a monolayer graphene sheet are investigated using the Density Functional Theory within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. Three approaches are used in this work: The Generalized Gradient Approximation (GGA), the Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ); implemented in WIEN2K code; and GW (Green function G and screened Coulomb interaction W) implemented in Yambo code. The band gap of graphene with and without silicon doping and the effect of silicon on optical properties of graphene are calculated. The silicon doping opens the band gap of graphene and increases its optical conductivity. This material may be used in solar cell application. Other optical properties such as reflectivity and refractive index are also studied.
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ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2015.07.033