Thermally activated cation ordering in ZnGa2Se4 single crystals studied by Raman scattering, optical absorption, and ab initio calculations
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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; URSAKI, Veacheslav; 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, nr. 16(25), p. 0. ISSN 0953-8984.
10.1088/0953-8984/25/16/165802
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Journal of Physics Condensed Matter
Numărul 16(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: 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, Ursaki Veacheslav6, Tiginyanu Ion6
 
1 Universitat Politècnica de València,
2 Universidad de La Laguna, La Laguna,
3 Universidad Distrital Fco. José de Caldas, Bogotá,
4 CINVESTAV-Departamento de Nanociencia y Nanotecnología, Unidad Querétaro,
5 Universidad de Zaragoza, Zaragoza,
6 Institute of Applied Physics, Academy of Sciences of Moldova
 
Disponibil în IBN: 23 martie 2018


Rezumat

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,

Ambient conditions, Defect chalcopyrites, Optical absorption measurement, Order disorder phase transitions, Raman active modes, Situ Raman scattering, Thermally activated