Effects of surface structure and Ag-Sb nanodots on electronic properties of PbTe (1 0 0) facets from first-principles calculations

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• 作者：Xiaoguang Wang ; Jing Liu ; Liangming Peng ; ^{penglm@ustc.edu.cn}
• 关键词：Thermoelectric semiconductor ; Interlayer relaxation ; Intralayer rumpling ; Electronic properties ; Formation energy
• 刊名：Scripta Materialia
• 出版年：2012
• 期刊代码：157_13596462
• 类别：et
• 出版时间：July, 2012
• 卷：67
• 期：1
• 页码：17-20
• 文件大小：709 K

摘要

Based on the DFT theory and first-principles calculations, we found that both the oscillatory relaxed surface geometry and Ag-Sb doping configuration exert prominent effects on the electronic properties and doping stability of an Ag-Sb co-doped PbTe (1 0 0) surface. Ag and Sb atoms tend to form Ag-Sb nanodots in the subsurface layers and the thermoelectric performance of PbTe may be improved through Ag-Sb doping into PbTe thin film due to the enhancement and distortion of the density of states near the Fermi level.