Two-dimensional layered MSi₂N₄ (M = Mo, W) as promising thermal management materials: a comparative study

Abstract

With the miniaturization and integration of nanoelectronic devices, efficient heat removal becomes a key factor affecting the reliable operation of such devices. With the high intrinsic thermal conductivity, good mechanical...

High Thermoelectric Performance of Al2X2Se2 (X = Cl, Br, I) Monolayers with Strong Anisotropy in Lattice Thermal Conductivity

“…Therefore, Al and I form the polarized covalent bond, which results in the stronger phonon anharmonicity, driving the low κ l of the monolayer Al 2 I 2 Se 2 . Similar phenomena are found in two-dimensional GaX (X = N, P, As) and MSi 2 N 4 (M = Mo, W) . Additionally, large anisotropy ratios of κ l y /κ l x (>2) in the lattice thermal conductivity is found for the three monolayers, which originates from the anisotropic group velocities resulting from their layered lattice structures.…”

Monolayer Sc2I2S2: An Excellent n-Type Thermoelectric Material with Significant Anisotropy

“…The κ l of 2D materials has become a research hot spot in recent years since materials with high κ l will solve the heat dissipation problem of nanodevices. , In addition, a low κ l will overcome the traditional low efficiency of thermoelectric materials . Therefore, it is indispensable to study the TE properties of the novel two-dimensional material named Sc 2 I 2 S 2 to tap its potential value for application in heat transport, thermoelectricity, and the energy-related field.…”

Layered post-transition-metal dichalcogenide SnGe2N4 as a promising photoelectric material: a DFT study

“…The layered SnGe 2 N 4 lattice structure was built in the 2H phase with the space group P 6m2, because MoSi 2 N 4 was experimentally discovered to crystallize in the 2H phase, 21 and most of the compounds in the MoSi 2 N 4 family have also been conrmed theoretically to be more stable in the 2H phase than in the 1T phase. 23,[34][35][36][37] Taking into account the atomic radii of the constituent atoms Mo, Si, and N, the initial lattice parameters were established to be a ¼ b ¼ 3.143 Å, and c ¼ 30 Å to avoid interaction between monolayers due to the periodicity. The equilibrium structure of SnGe 2 N 4 was obtained by relaxing the present atomic model using the generalized gradient approximation specied by Perdew-Burke-Ernzerhof (PBE) 38 and implemented in the Vienna ab initio simulation package (VASP).…”

“…25 At the same time, it is more ductile than other materials in the same family, such as MoSi 2 N 4 and WSi 2 N 4 , whose Young's modulus is 500-600 N m À1 . 37,50 Meanwhile, the Poisson's ratio of 0.286 implies that 2H SnGe 2 N 4 expands perpendicularly to the strain direction.…”