Optical absorption of defect chalcopyrite and defect stannite ZnGa2Se4 under high pressure

• Published in: Journal of alloys and compounds 2023-04, Vol.939, p.168733, Article 168733
• Main Authors: Gomis, O., Vilaplana, R., Pérez-González, E., Ruiz-Fuertes, J., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D., Segura, A., Santamaría-Pérez, D., Alonso-Gutiérrez, P., Sanjuan, M.L., Tiginyanu, I.M., Ursaki, V.V., Manjón, F.J.
• Format: Article
• Language: English
• Subjects: Computer simulations; High-pressure; Optical properties; Semiconductors
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2023.168733

Optical absorption measurements at high pressure have been performed in two phases of the ordered-vacancy compound (OVC) ZnGa2Se4: defect stannite (DS) and defect chalcopyrite (DC). The direct bandgap energy of both phases exhibits a non-linear pressure dependence with a blueshift up to 10 GPa and a redshift at higher pressures. We discuss the different behavior of both phases in these two pressure ranges in relation to the pressure-induced order-disorder processes taking place at cation sites. Measurements performed in both phases on downstroke after increasing pressure to 22 GPa show that the direct bandgap energy of the recovered samples at room pressure was 0.35 eV smaller than that of the original samples. These results evidence that different disordered phases are formed on decreasing pressure, depending on the cation disorder already present in the original samples. In particular, we attribute the recovered samples from the original DC and DS phases to disordered CuAu (DCA) and disordered zincblende (DZ) phases, respectively. The decrease of the direct bandgap energy and its pressure coefficient on increasing disorder in the four measured phases are explained. In summary, this combined experimental and theoretical work on two phases (DC and DS) of the same compound has allowed us to show that the optical properties of both phases show a similar behavior under compression because irreversible pressure-induced order-disorder processes occur in all adamantine OVCs irrespective of the initial crystalline structure. •Defect stannite (DS) and defect chalcopyrite (DC) ZnGa2Se4 has been synthesized and characterized at high pressure.•The direct bandgap energy of ZnGa2Se4 exhibits a nonlinear pressure dependence attributed to a conduction band anticrossing.•DCA and DZ phases of ZnGa2Se4 were obtained at room conditions upon decrease of pressure from 22 GPa in DC- and DS phases.•The direct bandgap energy of DCA- and DZ-ZnGa2Se4 have been also measured at high pressure.•A The bandgap pressure coefficient decrease in the phases of ZnGa2Se4 correlates with the increase in cation-vacancy disorder.