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

Abstract

Recently, two-dimensional (2D) group III monolayer XP3 (X = Al, Ga, and In) have attracted great attention due to their excellent physical properties. We systematically investigate the thermoelectric (TE) properties of monolayer XP3 by combining first-principles calculations and Boltzmann transport theory. It can be confirmed that monolayer XP3 are dynamically stable structures and semiconductors with indirect band gaps. The carrier mobilities of monolayer XP3 are calculated by using the deformation potential theory. Besides, at 300 K, the power factors of n-type doping AlP3, GaP3, and InP3 are 35.51, 12.47, and 18.41 mW m−1 K−2, respectively. Moreover, the phononic transport properties of all monolayers are evaluated, and lattice thermal conductivities of AlP3, GaP3, and InP3 are 0.60, 4.47, and 1.93 W m−1 K−1 at 300 K, respectively, which can be explained by small phonon group velocity and ultra-low phonon lifetime. Finally, the outstanding TE figure of merits (ZT) of AlP3, GaP3, and InP3 with n-type doping are 8.33, 2.09, and 4.22 at 700 K, respectively, which establishes a new record of TE performance of 2D materials. Our work clearly shows the prominent properties of novel 2D material XP3 and will further promote technological development in the TE field.

Thermal Properties of 2D Dirac Materials MN4 (M = Be and Mg): A First-Principles Study

“…A similar trend can be observed in other 2D materials, such as transition metal dichalcogenide and triphosphides. 26 , 40 Additionally, we investigate the phonon contributions to the total lattice thermal conductivities of BeN 4 and MgN 4 monolayers, which is displayed in Figure 6 . There are two facts that can be found in Figure 6 : (1) For BeN 4 and MgN 4 monolayers, the contribution of low frequency phonons at 0–10 THz to the total lattice thermal conductivity is dominant.…”

“…Thermal properties of BeN 4 and MgN 4 monolayers can be studied by utilizing the ShengBTE package, which is widely used in the investigation of thermal properties of 2D materials (As 2 Te 3 , WS 2 , WSe 2 , and AlP 3 ). − After solving iteratively the Boltzmann transport equation (BTE), the lattice thermal conductivity can be expressed by the following formula: where λ means phonon branch, α represents the Cartesian direction ( x , y , and z ), C λ is the phonon heat capacity, v λα and τ λα are the phonon group velocity and phonon lifetime, respectively. The phonon heat capacity C λ can be given by: where N is the total number of q points in a discretization of Brillouin zone, V means the system volume, ω λ represents the phonon angular frequency, and T is the temperature.…”

Thermal conductivity of van der Waals heterostructure of 2D GeS and SnS based on machine learning interatomic potential

“…During the past decade, two-dimensional (2D) layered materials have provided a new platform capable of exhibiting exotic and prominent properties for next-generation semiconductor devices [5][6][7][8]. Up to now, various 2D materials with different crystal symmetries and novel properties, such as graphitic nitrides, hexagonal boron nitride (h-BN), silicene, phosphorene, and transition metal dichalcogenides, have been reported and investigated comprehensively by experimental and theoretical approaches [5][6][7][8][9][10][11][12]. The rich and easily tunable physical properties make 2D materials potential candidates for electronic, optoelectronic and energy conversion devices.…”

Proximity induced longitudinal and transverse thermoelectric response in graphene-ferromagnetic CrBr3 vdW heterostructure

“…Thus, ANE is considered as a TE analogue of anomalous Hall Effect. The TE and ANE are independently has been studied in hybrid heterostructures such as MoS2/MoSe2 [8], graphene-MoS 2 [9,10], multilayer graphene nanoplatelets [11], and monolayers [4,12,13]. However, the coexistence of longitudinal and transverse TE has been studied in bulk compounds with high external magnetic field and at low temperature [14,15], limiting its possibility in efficient charge transport.…”