Abstract
A new two-dimensional (2D) material, MoB4, known as a Dirac material, has been found to possess exceptional electronic properties and promising thermal and mechanical characteristics. Our calculations reveal that MoB4 has a remarkable Young's modulus of 384 N/m, surpassing that of graphene. Additionally, we predict that MoB4 exhibits a thermal conductivity of 461 W/mK at room temperature. This is a significant improvement when compared to a single boron sheet in a honeycomb structure and MoB2, showing 32 and 8 times higher thermal conductivity, respectively. This enhancement in thermal conductivity is attributed to the suppression of anharmonicity and scattering phase space, along with an increased group velocity in MoB4.
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