Structural Features, Anisotropic Thermal Expansion, and Thermoelectric Performance in Bulk Black Phosphorus Synthesized under High Pressure
- Rodrigues, João Elias F. S.
- Gainza, Javier
- Serrano Sánchez, Federico
- Lopez, Carlos Alberto
- Dura, Oscar J.
- Nemes, Norbert
- Martinez, Jose L.
- Huttel, Yves
- Fauth, Francois
- Fernández Diaz, Maria Teresa
- Biškup, Nevenko
- Alonso, José Antonio
DOIAbstract
Black 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 3s2. Temperature-dependent neutron diffraction data collected at low temperature showed that the a axis (zigzag) exhibits a quasi-temperature-independent thermal expansion in ...
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