Enhanced thermoelectric efficiency of monolayer InP₃ under strain: a first-principles study

Abstract

We study the thermoelectric properties of monolayer indium triphosphide (InP3) under uniaxial compressive and tensile strains using density functional theory in conjunction with Boltzmann transport formalism. InP3 is a recently predicted two-dimensional (2D) material with a host of interesting multi-functional properties. Though InP3 is a low lattice thermal conductivity material, its thermoelectric figure of merit, ZT is found to be low. We thoroughly examined how its thermoelectric transport properties evolve under external strain. We find that the tensile (t) and compressive (c) strains have contrasting effects on the transport coefficients, both leading to the same effect of enhancing the ZT value strongly. While t-strain enhances the power factor dramatically, c-strain gives rise to an ultra-low lattice thermal conductivity. Both these effects lead to an enhancement of ZT value at high temperatures by an order of magnitude compared to the corresponding value for free InP3. The maximum ZT value of InP3 at 800 K is found to be ∼0.4 under t-strain and ∼0.32 under c-strain, values which are comparable to those observed for some of the leading 2D thermoelectric materials. Another finding relevant to optoelectronic properties is that under c-strain the material shows a transition from an indirect to a direct band gap semiconductor with an accompanying increase in the valley degeneracy. The structural, electronic, and thermal properties of the material are thoroughly analyzed and discussed.

Extraordinary thermoelectric performance in 2D group III monolayer XP3 (X = Al, Ga, and In)

“…The lattice thermal conductivities of GaP 3 and InP 3 are 4.47 and 1.93 W m −1 K −1 , respectively, which are slightly higher than the results of previous work [13]. This discrepancy may be contributed to the differences of control parameters in the DFT calculations, such as the exchange-correlation, which has been reported in previous works [48][49][50]. It should be noticed that the acoustic cutoff frequencies of AlP 3 , GaP 3 , and InP 3 are ∼2 THz (figure 2), which are lower than WS 2 (∼5 THz), MoS 2 (∼7 THz), graphether (∼11 THz), and graphene (∼15 THz) [46,51].…”