Abstract
The structural transitions of PbS were investigated at pressures up to 50 GPa using synchrotron powder and single crystal X-ray diffraction (XRD) methods in diamond anvil cells. We found two intermediate phases between the B1 phase under atmospheric pressure and the B2 phase at 21.1 GPa, which is different to previous reports. The structures of these two intermediate phases were indexed as B27 and B33, respectively. Their structural parameters were investigated using density functional theory (DFT) calculations. Our results provide a new insight into understanding the transition pathway between the B1 and B2 phases in PbS.
Highlights
Lead sulfide (PbS) is an important semiconductor with a narrow energy gap of 0.41 eV.[1]
The structural transitions of PbS were investigated at pressures up to 50 GPa using synchrotron powder and single crystal X-ray diffraction (XRD) methods in diamond anvil cells
We found two intermediate phases between the B1 phase under atmospheric pressure and the B2 phase at 21.1 GPa, which is different to previous reports
Summary
Lead sulfide (PbS) is an important semiconductor with a narrow energy gap of 0.41 eV.[1]. Of PbS possessed a B27 structure at lower pressures, but that it should adopt a B16/B33 structure with a transitions around ∼6 GPa.[21]. A transition from this orthorhombic phase to the B2 phase at 21.1 GPa occurs This observation is completely different from previous reports[5,6,7,8,9,10,11,12] where only one orthorhombic phase was observed between the B1 and B2 phases. We believe that one high pressure orthorhombic phase possesses a B27 structure and the other high pressure orthorhombic phase has a B33 structure. These experimental results were further confirmed by density functional theory (DFT) calculations
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