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Experimental and Theoretical Study of Bi2O2Se Under Compression

Abstract: We report a joint experimental and theoretical study of the structural, vibrational, elastic, optical, and electronic properties of the layered high-mobility semiconductor Bi2O2Se at high pressure. A good agreement between experiments and ab initio calculations is observed for the equation of state, the pressure coefficients of the Raman-active modes and the bandgap of the material. In particular, a detailed description of the vibrational properties is provided. Unlike other Sillén-type compounds which undergo a tetragonal to collapsed tetragonal pressure-induced phase transition at relatively low pressures, Bi2O2Se shows a remarkable structural stability up to 30 GPa; however, our results indicate that this compound exhibits considerable electronic changes around 4 GPa, likely related to the progressive shortening and hardening of the long and weak Bi?Se bonds linking the Bi2O2 and Se atomic layers. Variations of the structural, vibrational, and electronic properties induced by these electronic changes are discussed.

Otras publicaciones de la misma revista o congreso con autores/as de la Universidad de Cantabria

 Fuente: J. Phys. Chem. C, 2018, 122, 16, pp 8853-8867

Editorial: American Chemical Society

 Fecha de publicación: 03/04/2018

Nº de páginas: 15

Tipo de publicación: Artículo de Revista

 DOI: 10.1021/acs.jpcc.8b02194

ISSN: 1932-7447,1932-7455

Proyecto español: MAT2015-71070-REDC : MAT2016-75586-C4-1/2/3-P

Url de la publicación: https://doi.org/10.1021/acs.jpcc.8b02194

Autores/as

PEREIRA, A. L. J.

SANTAMARÍA PÉREZ, DAVID

MANJÓN, F. J.

CUENCA GOTOR, V. P.

VILAPLANA, R.

GOMIS, O.

POPESCU, CATALIN

MUÑOZ, ALFONSO

RODRÍGUEZ HERNÁNDEZ, PLÁCIDA

SEGURA, A.

GRACIA, L.

BELTRÁN, A.

RULEOVA, P.

DRASAR, C.

SANS, A.