Controlling thermoelectric transport via native defects in the diamond-like semiconductors Cu₂HgGeTe₄ and Hg₂GeTe₄

Abstract

Defect analysis and phase boundary mapping of Cu2HgGeTe4 and Hg2GeTe4 reveal reciprocal doping potential despite their similar crystal structures. Measurements validate predictions of Cu2HgGeTe4 as highly degenerate and Hg2GeTe4 as an intrinsic semiconductor.

Designing for dopability in semiconducting AgInTe2

“…As shown in previous works, 32–34 using the results of first principles calculations in conjunction eqn (1) is an effective approach for understanding defects in the context of experimental synthesis conditions. Here, we assume that defect concentrations are “locked in” at the synthesis temperature and cannot equilibrate to the measurement temperature, whereas electron and hole carriers can and do equilibrate.…”

Intrinsic properties and dopability effects on the thermoelectric performance of binary Sn chalcogenides from first principles

“…As indicated in Figure 7B, it is found by assuming the presence of an ideal extrinsic dopant that pushes the Fermi level to where the lowest energy compensating defect (here, an acceptor in n-type material) has formation energy of zero. Although in practice it is difficult or impossible to identify an ideal extrinsic dopant, the ideal dopability serves as an upperbound to the achievable carrier concentration (Qu et al, 2021).…”

Extrinsic doping of Hg2GeTe4 in the face of defect compensation and phase competition

“…Control of the charge carrier concentration is a vital aspect of new semiconductor development. [1][2][3][4][5] Such materials form the basis of new energy conversion and storage devices, including photovoltaics, 6 thermoelectrics, 7 and batteries 8,9 etc. As interest in increasingly exotic semiconductors grows, doping has become a persistent challenge, especially for complex structures.…”