Experimental and Theoretical Study of Bi2O2Se Under Compression
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Other documents of the author: Pereira, André L. J.; Santamaría Pérez, D.; Ruiz-Fuertes, J.; Manjón, F. J.; Cuenca-Gotor, V. P.; Vilaplana, Rosario; Gomis Hilario, Óscar; Popescu, Catalin; Muñoz, Alfonso; Rodríguez Hernández, P.; Segura García del Río, Alfredo; Gracia, Lourdes; Beltran, Armando; Ruleova, P.; Drasar, C.; Sans, Juan A.
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadata
Title
Experimental and Theoretical Study of Bi2O2Se Under CompressionAuthor (s)
Date
2018-04Publisher
American Chemical SocietyBibliographic citation
PEREIRA, André LJ, et al. Experimental and Theoretical Study of Bi2O2Se Under Compression. The Journal of Physical Chemistry C, 2018, 122.16: 8853-8867.Type
info:eu-repo/semantics/articlePublisher version
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b02194Version
info:eu-repo/semantics/acceptedVersionSubject
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 ... [+]
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. [-]
Investigation project
Brazilian Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) (201050/2012-9) ; Spanish MINECO (MAT2015-71070-REDC, MAT2016-75586-C4-1/2/3-P and CTQ2015-65207-P) ; Grant Agency of the Czech Republic (GA CR) (16-07711S) ; “Juan de la Cierva” program (IJCI-2014-20513)Rights
Copyright © 2018 American Chemical Society
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