Structural features, anisotropic thermal expansion, and thermoelectric performance in bulk black phosphorus synthesized under high pressure

Rodrigues, João Elias F. S.Gainza, JavierSerrano Sanchez, FedericoLopez, CarlosDura, Oscar J.Nemes, Norbert MarcelMartinez, Jose L.Huttel, YvesFauth, FrancoisFernandez Diaz, Maria TeresaBiskup Zaja, NevenkoAlonso, José Antonio2024-06-042024-06-042020Structural Features, Anisotropic Thermal Expansion, and Thermoelectric Performance in Bulk Black Phosphorus Synthesized under High Pressure João Elias F. S. Rodrigues, Javier Gainza, Federico Serrano-Sánchez, Carlos López, Oscar J. Dura, Norbert Nemes, Jose L. Martinez, Yves Huttel, Francois Fauth, Maria Teresa Fernández-Diaz, Nevenko Biškup, and José Antonio Alonso Inorganic Chemistry 2020 59 (20), 14932-14943 DOI: 10.1021/acs.inorgchem.0c015730020-166910.1021/acs.inorgchem.0c01573https://hdl.handle.net/20.500.14352/104697Black phosphorus (BP) allotrope has an orthorhombic crystal structure with a narrow bandgap of 0.35 eV. This material is promising for 2D technology since it can be exfoliated down to one single layer: the well-known phosphorene. In this work, bulk BP was synthesized under high-pressure conditions at high temperatures. A detailed structural investigation using neutron and synchrotron X-ray diffraction revealed the occurrence of anisotropic strain effects on the BP lattice; the combination of both sets of diffraction data allowed visualization of the lone electron pair 3s(2). Temperature-dependent neutron diffraction data collected at low temperature showed that the a axis (zigzag) exhibits a quasi-temperature-independent thermal expansion in the temperature interval from 20 up to 150 K. These results may be a key to address the anomalous behavior in electrical resistivity near 150 K. Thermoelectric properties were also provided; low thermal conductivity from 14 down to 6 Wm(-1) K-1 in the range 323-673 K was recorded in our polycrystalline BP, which is below the reported values for single-crystals in literature.engStructural features, anisotropic thermal expansion, and thermoelectric performance in bulk black phosphorus synthesized under high pressurejournal article1520-510Xhttps://doi.org/10.1021/acs.inorgchem.0c01573https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c01573open access538.9AnisotropyBlack PhosphorusCrystal structureData visualizationExpansionNeutron diffractionTemperatureThermal expansionThermoelectricityFísica de materiales2211 Física del Estado Sólido