Prediction study of structural, electronic and optical properties of 4C16H10Br2O2 Bis (m-bromobenzoyl) methane crystals

R Boudissa; Z Zerrougui; M A Ghebouli; K Bouferrache; L Krache; T Chihi; B Ghebouli; Mohamed A Habila; M Fatmi; Mika Sillanpää

doi:10.1016/j.bbrep.2023.101601

Prediction study of structural, electronic and optical properties of 4C₁₆H₁₀Br₂O₂ Bis (m-bromobenzoyl) methane crystals

Biochem Biophys Rep. 2023 Dec 5:37:101601. doi: 10.1016/j.bbrep.2023.101601. eCollection 2024 Mar.

Authors

R Boudissa¹, Z Zerrougui², M A Ghebouli¹, K Bouferrache³, L Krache⁴, T Chihi¹, B Ghebouli⁵, Mohamed A Habila⁶, M Fatmi¹, Mika Sillanpää⁷

Affiliations

¹ Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Setif, 19000, Algeria.
² Laboratory of Studies Surfaces and Interfaces of Solids Materials, Faculty of Technology, University Ferhat Abbas of Setif 1, Setif, 19000, Algeria.
³ Department of Physics, Faculty of Sciences, University of Mohamed Boudiaf, M'sila, 28000, Algeria.
⁴ PQSD Laboratory, Department of Physics, Faculty of Science, University Ferhat Abbas of Setif 1, Setif, 19000, Algeria.
⁵ Laboratory for the Study of Surfaces and Interfaces of Solid Materials (LESIMS), University Ferhat Abbas of Setif 1, Setif, 19000, Algeria.
⁶ Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
⁷ Department of Biological and Chemical Engineering, Aarhus University, Norrebrogade 44, 8000, Aarhus C, Denmark.

Abstract

By first-principles calculations with density functional theory and a pseudopotential approach, the structural, electronic, and optical properties of the anhydrous 4C₁₆H₁₀Br₂O₂ Bis (2-Bromobenzoyl) Methane crystals in Pbnc (N°60) and P2₁/c (N°14) space group are investigated. All computations are determined by a generalized gradient approximation, local density approximation and an ultra-soft pseudopotential. The calculated equilibrium parameters are in good agreement with their available experimental data. This calculation shows that the GGA/PW91 functional overestimate the lattice constant, unlike the LDA/CA-PZ. The Br-C bond distance of 1.856 (1.902) Å is comparable with experimental value of 1.901 (1.896) Å in Pbnc (P2₁/c) space groups. The direct band gap nature is obtained for both space groups Pbnc and P2₁/c, since the maximum of the valence band and the minimum of the conduction band are both situated at the YA center.

Keywords: 4C16H10Br2O2 Bis; Electronic properties; Methane crystals; Optical properties.