Si Adsorption on the borne phosphide honey-combe structure

Subject Areas :

Hamidreza  Alaei ¹ (Department of Physics-Varamin Islamic Azad University)
Mahnaz  Joorabloo ² (Department of Physics-Islamic Azad University-Varamin-Pishva Branch, Varamin, Iran)

Received: 2023-02-13 Accepted : 2023-07-10 Published : 2023-05-22

Keywords: Si adsorption, Borne Phosphide, Grphene like, Band Structure, DFT,

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).