A comparative study of the thermoelectric performance of graphene-like BX (X  =  P, As, Sb) monolayers

Abstract

The electronic and phonon transport properties of graphene-like boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) monolayers are investigated using first-principles calculations and Boltzmann theory. By considering both the phonon-phonon and electron-phonon scatterings, we demonstrate that the strong bond anharmonicity in the BAs and BSb monolayers can dramatically suppress the phonon relaxation time but hardly affects that of electrons. As a consequence, both systems exhibit comparable power factors with that of the BP monolayer but much lower lattice thermal conductivities. Accordingly, a maximum ZT values above 3.0 can be achieved in both BAs and BSb monolayers at optimized carrier concentrations. Interestingly, very similar p-and n-type thermoelectric performance is observed in the BSb monolayer along the armchair direction, which is of vital importance in the fabrication of thermoelectric modules with comparable efficiencies.

MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials

“…In fact, the detailed calculation shows that the BX materials have excellent electron and hole mobilities (0.40-0.56 × 10 4 cm 2 V −1 s −1 ), particularly for electrons (1.02-2.01 × 10 4 cm 2 V −1 s −1 ). These values are similar to those of Zhou et al [68] obtained by full evaluation EPC (at 10 19 cm −3 , the hole mobilities for BX materials are 0.29-1.66 × 10 4 cm 2 V −1 s −1 ). This comparison supports the reliability of our high-throughput results.…”

“…These 2DMs are BP (MatHub2d-93), BAs (MatHub2d-43), BSb (MatHub2d-94), C 12 (Mathub2d-265), GaN (MatHub2d-608), N 2 Sn 2 (MatHub2d-858), and Hf 2 Cl 4 (MatHub2d-1418). BX (X = P, As, Sb) have been reported as high-mobility materials by Zhou et al[68] and Xie et al[69]. Three of the 2DMs show high mobilities only in p-type electrical transport, i.e., BN (MatHub2d-92), PtO 2 (MatHub2d-901), and PtS 2 (MatHub2d-975).…”

Two-dimensional square-Au2S monolayer: A promising thermoelectric material with ultralow lattice thermal conductivity and high power factor*

“…2(a). As expected, monolayer square-Au 2 S has an ultralow κ l of 0.72 W/mK at room temperature, which is smaller than other 2D nanosheets have, like SnSe, [41] Bi 2 Te 3 , [42] MoS 2 , [43] BP, [44] PdS 2 , [3] and comparable to those of the recently reported monolayers Tl 2 O [13] and Bi 2 O 2 Se. [6] The ultralow κ l of monolayer square-Au 2 S is beneficial to the high TE performance.…”

High-Throughput Prediction of the Band Gaps of van der Waals Heterostructures via Machine Learning

“…Among these four atoms, the Pauling electronegativity (C) atom is smaller than that of the B (D) atom by default. Considering the fact tha permits the superposition of virtually any given pair of 2D materials [6], here domly select 26 graphene-like structures [42][43][44][45] as the constituent monolayers, in group V (N, P, As, Sb), group IV-IV (SiC, SiGe, SnSi, GeC, SnGe, SnC), and gro (BN, BP, BAs, BSb, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InA For simplicity, only the conventional AA stacking pattern is considered, and the gle is 0°, which can in principle create 132 ternary, and 171 quaternary systems). Note that the vdW thickness is determ minimizing the total energies of these heterostructures, where the vdW function plicitly considered in the DFT calculations.…”