Funct. Mater. 2024; 31 (2): 232-245.

doi:https://doi.org/10.15407/fm31.02.232

First-principles study of fundamental properties of BX (X= As, P,N and Bi ) compounds

Yousra Megdoud^1,2, Yamina Benkrima³, Latifa Tairi⁴, Redha Meneceur⁵, Sebti Ghemid², Hocine Meradji²

¹Institute of Sciences, Centre University Morsli Abdallah Tipaza, Algeria
²LPR Laboratory, Département of Physics, Faculty of Science, Badji Mokhtar University, Annaba, Algeria
³Ecole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria
⁴Research Center in Industrial Technologies CRTI, P.O. Box 64, Cheraga16014 Algiers Algeria
⁵Unit for the Development of Renewable Energies in Arid Zones (UDERZA), El Oued University, Algeria

Abstract:

Ab initio calculations were carried out on the structural, electronic, thermal and optical properties of the binary compounds BP, BAs, BN and BP in the different phases: zinc blende (B3), NaCl (B1), CsCl (B2), NiAs (B8) and wurtzite (B4).We used the augmented linearized plane wave method (FP-LAPW) based on the density functional theory (DFT). The exchange-correlation potential (XC) was processed through the generalized gradient approximation developed by Wu-Cohen (WC-GGA) to optimize the appropriate structural parameters. Moreover, the modified Becke-Johnson (mBJ) method is used to determine the electronic band structure of BP, BAs, BN and BBi semiconductors. Optical properties were studied: dielectric function, refractive index, absorption coefficient and reflectivity.The results assert that the zinc blende structure is the stable phase with an indirect band gap.

Keywords:

Density functional theory DFT, FPLAPW method, mBj, band-gap, optical properties and Wc-GGA

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