The mechanical, electronic and thermoelectric calculations of the KMgP half-Heusler compound and its [111] thin films have been done in the framework of density functional theory. The KMgP bulk has mechanical stability in the static and dynamic viewpoints, and it has the p-type semiconductor behavior with the 1.1-eV energy gap. The KMgP in the bulk phase is a relatively good thermoelectric compound with a figure of merit of 0.7 above the room temperature. The KMgP [111] film has three K-, Mg- and P-terminations. The last one has 100% spin polarization at the Fermi level, which is referred to as the fully half-metallic behavior. The thermoelectric efficiency of the P-termination case in the up spin is more than that of the bulk structure. The figure of merit for this termination is about one at room temperature, which made it the right candidate for thermoelectric applications.

KMgP半霍斯勒化合物及其[111]薄膜的机械，电子和热电计算已在密度泛函理论的框架内进行。KMgP块在静态和动态方面都具有机械稳定性，并且具有1.1 eV能隙的p型半导体行为。本体相中的KMgP是一种相对较好的热电化合物，其品质因数比室温高0.7。KMgP [111]膜具有三个K，Mg和P端接。最后一个在费米能级具有100％的自旋极化，这被称为完全半金属行为。P的热电效率向上旋转的终止情况比整体结构的终止情况更多。该端接的品质因数在室温下约为1，这使其成为热电应用的正确选择。