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Two-dimensional (2D) transition metal dinitride (HfN2) has been studied fortheir optoelectronic, piezoelectric, and thermoelectric properties. Bothmonolayer and bilayer of HfN2 were studied using density functional theory(DFT) and Boltzmann transport equation (BTE). The bilayer of HfN2 withdifferent stacking layers (AA and AB) showed different electronic properties.The optical property of the material suggests that it is a very good absorberin the ultraviolet (UV) region thus, can be used as a UV-photodetector and asan absorber layer in photovoltaic devices. The piezoelectric properties of thematerial also showed promising behavior as the piezoelectric stress and straintensors have highest value of 8.97*(10)^(-10) C/m and 12.59 pm/V respectivelyfor the bilayer. The piezoelectric tensors have highest value for AB stackedbilayer. The ZT value of 0.8 at 900 K is also highest for bilayer AB stackedHfN2. These high values of piezoelectric and thermoelectric parameters of thematerial suggest that the material would be an excellent choice asthermoelectric energy harvesting devices as well as mechanical stress sensor oractuator.

Excellent Thermoelectric and Piezoelectric Properties of Differently Stacked Layers of Two-Dimensional Transition Metal Dinitride HfN2