Two-dimensional materials possess a great potential in thermoelectric devices. In this work, by using a combination of first-principles calculations and semiclassical Boltzmann transport theory, a systematic investigation of electronic and thermoelectric properties of hydrogenated monolayer germanene under biaxial strain is presented. The results show that in all cases, the thermoelectric performance of the n-type doping on the germanene is substantially superior than that of the p-type doping. In the p-type doping, increasing the tensile strain would result in increasing the power factor, and the strain +3% creates the highest power factor. However, in the n-type doping, increasing the compressive strain increases the power factor, and the strain −6% leads to the highest power factor. Under the strain of −6%, the peak of the power factor for n-type doping equals to 32.3⨯10¹⁰ W/K²ms; while this amount equals to 12.2⨯10¹⁰ W/K²ms for the pristine case, which in fact has increased as 2.8 times. The mentioned peak will reach 57.21⨯10¹⁰ W/K²ms at the temperature 800 K, which is very significant. These results show the enormous potential of hydrogenated monolayer germanene in the thermoelectric industry.

二维材料在热电设备中具有巨大的潜力。在这项工作中，通过结合第一性原理计算和半经典玻尔兹曼输运理论，对双轴应变下氢化单层锗烯的电子和热电性质进行了系统的研究。结果表明，在所有情况下，在锗烯上的n型掺杂的热电性能均显着优于p型掺杂的热电性能。在p型掺杂中，增加拉伸应变会导致功率因数增加，而应变+ 3％会产生最高功率因数。然而，在n型掺杂中，增加压缩应变会增加功率因数，并且应变-6％导致最高功率因数。在−6％的应变下，¹⁰  W / K ²毫秒; 而对于原始情况，此数量等于12.2× ^{10 10}  W / K ² ms，实际上增加了2.8倍。在800 K的温度下，上述峰值将达到57.21× ^{10 10}  W / K ² ms，这是非常重要的。这些结果显示了氢化单层锗烯在热电工业中的巨大潜力。