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RESEARCH PRODUCT
Experimental and Theoretical Study of Bi2O2Se Under Compression
Catalin PopescuA. L. J. PereiraA. L. J. PereiraCestmir DrasarRosario VilaplanaFrancisco Javier ManjónLourdes GraciaJavier Ruiz-fuertesJavier Ruiz-fuertesVanesa P. Cuenca-gotorA. BeltránJuan Angel SansAlfredo SeguraP. RuleovaDavid Santamaría-pérezAlfonso MuñozPlácida Rodríguez-hernándezOscar Gomissubject
Phase transitionEquation of stateMaterials scienceequations of stateBand gap02 engineering and technology01 natural sciencesTetragonal crystal systemCondensed Matter::Materials ScienceAb initio quantum chemistry methodsbismuth compounds0103 physical sciencescalculationsPhysical and Theoretical Chemistry010306 general physicsCondensed matter physicsbusiness.industrystability021001 nanoscience & nanotechnologySurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsGeneral EnergySemiconductorStructural stabilityFISICA APLICADAHardening (metallurgy)electronic properties0210 nano-technologybusinessdescription
[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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-01-01 |