Thermally activated cation ordering in ZnGa2Se4 single crystals studied by Raman scattering, optical absorption, and ab initio calculations

Vilaplana Rosario Isabel; Gomis Oscar; Perez-Gonzalez Eduardo; Ortiz Henry M; Manjon Francisco Javier; Rodriguez-Hernandez Placida Rogelio; Munoz Alfonso Gonzalez; Alonso-Gutiérrez Pablo; Sanjuán María Luisa; Ursachi Veaceslav; Tiginyanu Ion

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VILAPLANA, Rosario Isabel, GOMIS, Oscar, PEREZ-GONZALEZ, Eduardo, ORTIZ, Henry M, MANJON, Francisco Javier, RODRIGUEZ-HERNANDEZ, Placida Rogelio, MUNOZ, Alfonso Gonzalez, ALONSO-GUTIÉRREZ, Pablo, SANJUÁN, María Luisa, URSACHI, Veaceslav, TIGINYANU, Ion. Thermally activated cation ordering in ZnGa2Se4 single crystals studied by Raman scattering, optical absorption, and ab initio calculations. In: Journal of Physics Condensed Matter, 2013, vol. 25, p. 0. ISSN 0953-8984. DOI: https://doi.org/10.1088/0953-8984/25/16/165802

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Journal of Physics Condensed Matter

Volumul 25 / 2013 / ISSN 0953-8984 /ISSNe 1361-648X

Thermally activated cation ordering in ZnGa₂Se₄ single crystals studied by Raman scattering, optical absorption, and ab initio calculations

DOI:https://doi.org/10.1088/0953-8984/25/16/165802

Pag. 0-0

Vilaplana Rosario Isabel¹, Gomis Oscar¹, Perez-Gonzalez Eduardo², Ortiz Henry M³⁴, Manjon Francisco Javier¹, Rodriguez-Hernandez Placida Rogelio², Munoz Alfonso Gonzalez², Alonso-Gutiérrez Pablo⁵, Sanjuán María Luisa⁵, Ursachi Veaceslav⁶, Tiginyanu Ion⁶

¹ Universitat Politècnica de València,
² Universidad de La Laguna,
³ Universidad Distrital Fco. José de Caldas, Bogotá,
⁴ CINVESTAV-Departamento de Nanociencia y Nanotecnología, Unidad Querétaro,
⁵ Universidad de Zaragoza,
⁶ Institute of Applied Physics, Academy of Sciences of Moldova

Disponibil în IBN: 23 martie 2018

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Order-disorder phase transitions induced by thermal annealing have been studied in the ordered-vacancy compound ZnGa₂Se₄ by means of Raman scattering and optical absorption measurements. The partially disordered as-grown sample with tetragonal defect stannite (DS) structure and space group has been subjected to controlled heating and cooling cycles. In situ Raman scattering measurements carried out during the whole annealing cycle show that annealing the sample to 400 °C results in a cation ordering in the sample, leading to the crystallization of the ordered tetragonal defect chalcopyrite (DC) structure with space group. On decreasing temperature the ordered cation scheme of the DC phase can be retained at ambient conditions. The symmetry of the Raman-active modes in both DS and DC phases is discussed and the similarities and differences between the Raman spectra of the two phases emphasized. The ordered structure of annealed samples is confirmed by optical absorption measurements and ab initio calculations, that show that the direct bandgap of DC-ZnGa₂Se₄ is larger than that of DS-ZnGa ₂Se₄.

Cuvinte-cheie
ab initio calculations, Defect chalcopyrites, Order disorder phase transitions, Raman active modes, Ambient conditions, Optical absorption measurement, Situ Raman scattering, Thermally activated

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