The electrothermal conductance and heat capacity of black phosphorus

Parijat Sengupta, Saptarshi Das, Junxia Shi

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We study a thermal gradient induced current Ith flow in potassium-doped two-dimensional anisotropic black phosphorus (BP) with semi-Dirac dispersion. The prototype device is a BP channel clamped between two contacts maintained at unequal temperatures. The choice of BP lies in the predicted efficient thermoelectric behaviour. A temperature-induced difference in the Fermi levels of the two contacts drives the current (typified by the electro-thermal conductance) which we calculate using the Landauer transport equation. The current shows an initial rise when the device is operated at lower temperatures. The rise stalls at progressively higher temperatures and Ith acquires a plateau-like flat profile indicating a competing effect between a larger number of transmission modes and a corresponding drop in the Fermi level difference between the contacts. The current is computed for both n- and p-type BP, and the difference thereof is attributed to the particle-hole asymmetry. The utility of such calculations lie in conversion of the heat produced in a miniaturized chip to useful thermopower via a prototypical Seebeck power generator. Unlike the flow of Ith that purportedly utilizes the additional removable heat in a nanoscale device heat, the ability of a material to maintain a steady temperature is reflected in its heat capacity through effective absorption of thermal energy. The heat capacity is formulated in this work for BP via a Sommerfeld expansion. In the concluding part, we draw a microscopic connection between the two seemingly disparate processes of heat removal and absorption by pinning down their origin to the underlying density of states. Finally, a qualitative analysis of a Carnot-like efficiency of the considered thermoelectric engine is performed drawing upon the previous results on thermal current and heat capacity.

Original languageEnglish (US)
Article number104701
JournalJournal of Chemical Physics
Issue number10
StatePublished - Mar 14 2018

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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