2018年6月1日 · In this study, we are investigating the electronic properties and phonon band structure such as lattice parameter, bulk modulus, pressure derivatives, electronic density of states (DOS), charged density, band structure, vibrational density of states (VDOS) and phonon dispersions of PbTe using Projected Augumented Wave (PAW) of the Perdew-Burke ...

PbTe unit cell. Lead telluride is a compound of lead and tellurium (PbTe). It crystallizes in the NaCl crystal structure with Pb atoms occupying the cation and Te forming the anionic lattice. It is a narrow gap semiconductor with a band gap of 0.32 eV. [4] It …

2018年11月1日 · In p-type PbTe, the strategies of band convergence, band alignment and density of state (DOS) distortion are more effective to achieve high electrical transport properties. By contrast,...

2008年7月25日 · We explored enhancing the Seebeck coefficient through a distortion of the electronic density of states and report a successful implementation through the use of the thallium impurity levels in lead telluride (PbTe). Such band structure engineering results in a doubling of zT in p-type PbTe to above 1.5 at 773

2019年5月23日 · We report a fully ab initio calculation of the temperature dependence of the electronic band structure of PbTe. We address two main features relevant for the thermoelectric figure of merit: the temperature variations of the direct gap and the difference in energies of the two topmost valence band maxima located at L and $\mathrm{\ensuremath ...

In this paper, we report a systematic study of electronic structures and lattice dynamics of the lead chalcogenides PbX X=Te, Se, and S using first-principles density-functional-theory calculations and a direct force-constant method.

2023年5月1日 · In summary, this work achieved band structure and microstructure optimization by alloying trace Sn elements in a high-performance PbTe-Na system, resulting in the construction of high conversion efficiency quaternary PbTe-based thermoelectric materials.

The higher Na concentration leads to band convergence between the light L and heavy Σ valence bands in PbTe, suppressing bipolar conduction and increasing the Seebeck coefficient. This results in a high temperature zT nearing 2 for Pb 0.96 Na 0.04 Te, ∼25% higher than traditionally reported values for pristine PbTe-Na.

2013年1月4日 · A review of the experimental evidence for the crossing of two parts of the valence band of PbTe with increasing temperature is necessary to put the present work in context. The band structure of PbTe is long established experimentally at cryogenic temperatures with Fermi

2020年5月15日 · In this work, manipulation of both doping and alloying regulates the defect and band structure of PbTe thermoelectrics for a synergistic improvement in electronic and phononic properties, leading to a successful revelation of an extraordinary thermoelectric figure of merit.