Ab initio studies of the structural, electronic, and optical properties of quarternary BxAlyGa1-x-yN compounds

M’hamed Larbi (1) , Rabah Riane (2) , Samir F Matar (3) , Ahmed Abdiche (4) , Mustapha Djermouni (5) , Mohamed Ameri (6) , Nacera Merabet (1) , Allel Oualdine (1)

1 Physics Department
2 Science and Technology Department
3 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
4 Université Ibn Khaldoun de Tiaret = University of Tiaret
5 Modelling and Simulation in Materials Science Laboratory
6 Physico-chimie des Matériaux Avancés

Original first-principles calculations were performed to study the structural and electronic properties of quaternary BxAlyGa1–x–yN compounds, using the non-relativistic full-potential linearized augmented plane wave method as employed in the Wien2k code. For the exchange-correlation potential, local density approximation and generalized gradient approximation have been used to calculate theoretical lattice parameters, bulk modulus, and their pressure derivatives. Non-linear variation with compositions x and y of the lattice parameter, bulk modulus, and direct and indirect band gaps have been found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical values.

Mots clés: density functional theory (DFT); electronic band structure; optical properties; semiconductors

Domaines: Matériaux; Chimie inorganique; Chimie théorique et/ou physique

M’hamed Larbi, Rabah Riane, Samir F Matar, Ahmed Abdiche, Mustapha Djermouni, et al.. Ab initio studies of the structural, electronic, and optical properties of quarternary BxAlyGa1-x-yN compounds. Zeitschrift fur Naturforschung B, 2016, 71 (2), pp.125-134. ⟨10.1515/znb-2015-0149⟩. ⟨hal-01272803⟩