论文标题
通过基于DFT的缺陷计算，纯和掺杂的ZnSB的热电功率因数
Thermoelectric power factor of pure and doped ZnSb via DFT based defect calculations
论文作者
论文摘要
假设载体浓度是由于固有锌空位的掺杂效应所致，纯P型ZnSB的功率因数是通过摘要模拟计算得出的。在接近实验溶解度极限的空置浓度下，我们能够完美地重现多晶ZNSB样品中测得的功率因数。然后，该方法已成功扩展，以预测外在掺杂元素对ZnSB热电特性的影响。锗和锡似乎是有希望的P型掺杂元素。此外，我们首次给出了为什么很难合成多晶N型ZnSB样品的解释。实际上，内在缺陷（锌空缺）与掺杂元素（GA或IN）之间的补偿性作用解释了将ZnSB转化为N型半导体所需的最佳（相对较高）的掺杂剂浓度。
The power factor of pure p-type ZnSb has been calculated via ab initio simulations assuming that the carrier concentrations are due to the doping effect of intrinsic zinc vacancies. With a vacancy concentration close to the experimental solubility limit we were able to perfectly reproduce the Power Factor measured in polycrystalline ZnSb samples. The methodology has then been successfully extended for predicting the effect of extrinsic doping elements on the thermoelectric properties of ZnSb. Germanium and tin seem to be promising p-type doping elements. In addition, we give, for the first time, an explanation of why it is difficult to synthesize polycrystalline n-type ZnSb samples. Indeed, compensative effects between intrinsic defects (zinc vacancies) and doping elements (Ga, or In) explain the existence of an optimal (and relatively high) dopant concentration necessary to convert ZnSb into an n-type semiconductor.
