Experimental and Theoretical Study of Bi2O2Se Under Compression

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

Experimental and Theoretical Study of Bi2O2Se Under Compression

[EN] 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 Sillen-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.This work was supported by Brazilian Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) under project 201050/2012-9, by Spanish MINECO projects MAT2015-71070-REDC, MAT2016-75586-C4-1/2/3-P and CTQ2015-65207-P and by the Grant Agency of the Czech Republic (GA CR) under project 16-07711S. Supercomputer time has been provided by the Red Espanola de Supercomputacion (RES) and the MALTA cluster. D.S.-P. and J.A.S. acknowledge the "Ramon y Cajal" fellowship program (RYC-2015-17482) and Spanish Mineco Projects (2014-15643 and 2017-83295-P). J.R.-F. acknowledge the "Juan de la Cierva" program (IJCI-2014-20513) for financial support.Pereira, A.; Santamaría Pérez, D.; Ruiz Fuertes, J.; Manjón, F.; Cuenca Gotor, VP.; Vilaplana Cerda, RI.; Gomis, O.... (2018). Experimental and Theoretical Study of Bi2O2Se Under Compression. The Journal of Physical Chemistry C. 122(16):8853-8867. https://doi.org/10.1021/acs.jpcc.8b02194S885388671221

Structural, vibrational and electrical study of compressed BiTeBr

Compresed BiTeBr has been studied from a joint experimental and theoretical perspective. Room-temperature x-ray diffraction, Raman scattering, and transport measurements at high pressures have been performed in this layered semiconductor and interpreted with the help of ab initio calculations. A reversible first-order phase transition has been observed above 6–7 GPa, but changes in structural, vibrational, and electrical properties have also been noted near 2 GPa. Structural and vibrational changes are likely due to the hardening of interlayer forces rather than to a second-order isostructural phase transition while electrical changes are mainly attributed to changes in the electron mobility. The possibility of a pressure-induced electronic topological transition and of a pressure-induced quantum topological phase transition in BiTeBr and other bismuth tellurohalides, like BiTeI, is also discussed.This work has been performed under financial support from Spanish MINECO under Projects No. MAT2013-46649-C4-2/3-P and MAT2015-71070-REDC. This publication is the outcome of "Programa de Valoracion y Recursos Conjuntos de I+D+i VLC/CAMPUS" and has been financed by the Spanish Ministerio de Educacion, Cultura y Deporte as part of "Programa Campus de Excelencia Internacional" through Projects No. SP20140701 and No. SP20140871. Supercomputer time has been provided by the Red Espanola de Supercomputacion (RES) and the MALTA cluster. J.A.S. acknowledges the "Juan de la Cierva" fellowship program for financial support.Sans-Tresserras, JÁ.; Manjón Herrera, FJ.; Pereira, A.; Vilaplana Cerda, RI.; Gomis, O.; Segura, A.; Muñoz, A.... (2016). 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Experimental and Theoretical Study of Bi₂O₂Se Under Compression

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 <i>ab initio</i> 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