Low lattice thermal conductivity of stanene

Abstract

A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the lattice thermal conductivity of stanene. A much lower thermal conductivity (11.6 W/mK) is observed in stanene, which indicates higher thermoelectric efficiency over other 2D materials. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. Detailed analysis of phase space for three-phonon processes shows that phonon scattering channels LA + LA/TA/ZA ↔ TA/ZA are restricted, leading to the dominant contributions of high-group-velocity LA phonons to the thermal conductivity. The size dependence of thermal conductivity is investigated as well for the purpose of the design of thermoelectric nanostructures.

Arsenene and Antimonene: Two-Dimensional Materials with High Thermoelectric Figures of Merit

“…The fact that v g of the ZA branch is nonzero at the Γ point (in contrast to graphene), see Fig. 4, can be attributed to the buckled structures of the materials under study [56,57].…”

Band gap opening in stanene induced by patterned B–N doping

“…The absence of imaginary modes in the entire Brillouin zone confirms that stanene is a dynamically stable structure. 69 However, we have found a small imaginary frequency of ~10i for B@ (10.6i, Figure S6a), N@ (8.8i, Figure S6b (Figure 5a) in the phonon spectra, which is similar to graphene. 69 Furthermore, stanene is reported to be a good thermoelectric material and has lower thermal conductivity than other 2D materials like graphene.…”

“…72 This is also due to the large gap in phonon density of states between acoustic and optical modes. Thus, stanene is a good material for thermoelectric device 69 and shows better thermoelectric properties than graphene. In the past few years, many studies illustrated that due to doping and some other defects can reduce the thermal conductivity of material.…”

The electronic, optical, and thermodynamic properties of borophene from first-principles calculations

“…The bond length of B 1 -B 1 and B 2 -B 2 bonds along the a direction is 1.613 Å, and that of B 1 -B 2 bonds is 1.879 Å. In contrast to 2D honeycomb materials [31][32][33][34] , borophene has a highly anisotropic crystal structure with space group Pmmn 9 .…”