Stability, Electronic Structures, and Thermoelectric Properties of 2D Janus LiZnX (X = N, P, As)

In the framework of density functional theory, we investigated the structure and mechanical properties of Janus monolayer LiZnX (X = N, P, As). The electronic and phonon transport preferences were calculated on the basis of the Boltzmann transport theory. We discovered that the band gaps of these three single-layers are 0.93-2.17 eV, and they are direct band semiconductors. Also, the monolayers exhibit relatively high electron and hole mobilities of similar to 10(3) cm(2).V-1.s(-1) and similar to 10(2) cm(2).V-1.s(-1), respectively. Besides, they possess the high Seebeck coefficient (0.16-1.99 mV.K-1), large conductivity (similar to 10(7) Omega(-1).m(-1)), and low lattice thermal conductivity (0.52-3.59 Wm(-1). K-1). Hence, all monolayers show high thermoelectric properties, with favorable ZT values of 0.36, 0.78, and 1.22 for p-type doping LiZnN, LiZnP, and LiZnAs at room temperature, even up to 0.48-4.16 at 500 K. In general, the monolayer LiZnX (X= N, P, As) are promising for applications in thermoelectric and microelectronic devices.

Automated summary

In this study, we investigated the structure, mechanical properties, electronic and phonon transport preferences of Janus monolayer LiZnX (X = N, P, As) using density functional theory. The results showed that these monolayers exhibit high electron and hole mobilities, as well as promising thermoelectric properties, making them potential candidates for applications in thermoelectric and microelectronic devices.