论文标题
二维过渡金属Dinitride HFN2的不同堆叠层的优质热电和压电性能
Excellent Thermoelectric and Piezoelectric Properties of Differently Stacked Layers of Two-Dimensional Transition Metal Dinitride HfN2
论文作者
论文摘要
已经研究了二维（2D）过渡金属Dinitride（HFN2）的光电，压电和热电特性。使用密度函数理论（DFT）和Boltzmann传输方程（BTE）研究了HFN2的单层和双层。 HFN2的双层具有不同的堆叠层（AA和AB）显示出不同的电子特性。材料的光学特性表明，它是紫外线（UV）区域中非常好的吸收剂，因此可以用作紫外线探测器，也可以用作光伏设备中的吸收层。材料的压电特性也显示出有希望的行为，因为压电应力和应变张量的最高值为8.97*（10）^（-10）C/m和12.59 pm/v/v the BiLayer。对于AB堆叠的双层，压电电量具有最高的价值。对于双层AB堆叠的HFN2，在900 K时的ZT值也最高。这些材料的压电和热电参数的高值表明，作为热电能量收集设备以及机械应力传感器或执行器，该材料将是一个绝佳的选择。
Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and Boltzmann transport equation (BTE). The bilayer of HfN2 with different stacking layers (AA and AB) showed different electronic properties. The optical property of the material suggests that it is a very good absorber in the ultraviolet (UV) region thus, can be used as a UV-photodetector and as an absorber layer in photovoltaic devices. The piezoelectric properties of the material also showed promising behavior as the piezoelectric stress and strain tensors have highest value of 8.97*(10)^(-10) C/m and 12.59 pm/V respectively for the bilayer. The piezoelectric tensors have highest value for AB stacked bilayer. The ZT value of 0.8 at 900 K is also highest for bilayer AB stacked HfN2. These high values of piezoelectric and thermoelectric parameters of the material suggest that the material would be an excellent choice as thermoelectric energy harvesting devices as well as mechanical stress sensor or actuator.
