High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted...

Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first-principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible MX compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known CaN and SrN. Among these seven dynamically stable electrenes, BaAs, BaP, BaSb, CaN, SrN, and SrP are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (MoC).

The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, κ, due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic κ was obtained for all the considered materials, owing to anisotropy in frequency values and phonon group velocities calculated for these structures. However, the determined linear correlation between the anisotropy in the κ values of P, As, and Sb is significant. The results corresponding to the studied compound structures clearly point out that thermal (electronic) conductivity of pristine monolayers might be suppressed (improved) by alloying them with the same group elements. For instance, the room temperature κ of PBi along the armchair direction was predicted to be as low as 1.5 W m-1 K-1, whereas that of P was predicted to be 21 W m-1 K-1. In spite of the apparent differences in structural and vibrational properties, we peculiarly revealed an intriguing correlation between the κ values of all the considered materials as κ = c1 + c2/m2, in particular along the zigzag direction. Furthermore, our calculations on compound structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties. The presence of ultra-low κ values and high electrical conductivity (especially along the armchair direction) makes this class of monolayers promising candidates for thermoelectric applications.