Investigation of Structural Phase Transition of PbS

Abstract

The high-pressure structural phase transition of semiconductor PbS has been investigated, using the three body potential (TBP) model. Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and related volume collapses obtained from this model show a generally good agreement with available results. Moreover, the elastic properties of PbS are also investigated.

High Pressure Study of Structural and Electronic Properties of PbSe

“…Since a stable phase of any crystal is coupled with its minimum free energy, we have constrained the temperature to zero in order to obtain a thermodynamically stable phase which has lowest enthalpy, H = E + PV, under given pressure [26,47]. At enthalpy of the two consecutive phases is equal [16,48]. Difference in enthalpy of high pressure phases (B27 and B2) and that in stable phase (B1) for both GGA and LDA approximations are plotted in Figures 2(a) These investigated transition pressures are reported in Table 2.…”

“…Such fascinating properties of the IV-VI semiconductor compounds become a subject of extensive research on the lead chalcogenides PbX (X = S, Se, Te). On account of narrow forbidden gap of PbSe ∼0.26 eV (300 K), anomalous order of band gap, and low thermal conductivity, it appeared to be a potential candidate for the technological applications in the field of thermoelectric devices [10,[16][17][18]. Further, low transition pressure and narrow energy gap of the intermediate phase of this compound make it a suitable candidate for the fabrication of other electronic devices [18,19].…”