A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn 1−x Al x Se 2

Pingping Jiang (1, 2) , P. Boulet (2, 1) , Marie-Christine Record (3, 1)

1 AMU - Aix Marseille Université
2 MADIREL - Matériaux divisés, interfaces, réactivité, électrochimie
3 IM2NP - Institut des Matériaux, de Microélectronique et des Nanosciences de Provence

Among the CuIn 1−x Al x Se 2 alloys, that with x = 0.25 is the optimal one in terms of band gap and conversion efficiency. Its absorption coefficient is highly modified under biaxial strains that occur in thin films.

Keywords: DFT; CuIn1-xAlxSe2; Optical properties; Electron density topological properties; Biaxial strain

Domains: Material chemistry

Pingping Jiang, P. Boulet, Marie-Christine Record. A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn 1−x Al x Se 2. Journal of Materials Chemistry C, 2019, 7 (19), pp.5803-5815. ⟨10.1039/c9tc00277d⟩. ⟨hal-03563262⟩