Si Adsorption on the borne phosphide honey-combe structure

Document Type : Original Article

Authors

• Hamidreza Alaei ¹
• Mahnaz Joorabloo ²

¹ Department of Physics-Varamin Islamic Azad University

² Department of Physics-Islamic Azad University-Varamin-Pishva Branch, Varamin, Iran

Abstract

In this work, based on the Density Function Theory we studied the Borne Phosphide honey-combe structure and for comparing the dimensionality effects, we performed a brief study about its three-dimension (bulk) too.
Theses first-principles calculations obtained an indirect band gap for 3D of Bp where it obtained one direct (about 0.9024 eV) for its honey-combe structure that is transparent for vertical polarization beam with a selection ability in transmitance/ adsorbance and reflectance for horizontal polarization. The obtained band gaps are near to repports.
As a new work, by adsorption of Si at four outstanding positions on the honey-combe structure of Bp we studied its electrical and optical propertis where the omitting of band gap and pseudo-metaling of structure was a superior result for Si adsorption. for improvement of calculation results we used the Modified Becke–Johnson potential proposed by Tran and Blaha (TB-MBJ).

Keywords

• Borne Phosphide
• Grphene like
• DFT
• Si adsorption
• Band Structure

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