Abstract SrTiO3, with a highly tunable electronic structure has been recently studied for its thermoelectric (TE) properties. Although originally believed to be a poor TE material, doped SrTiO3 has shown considerable improvement in its TE properties. Herein, we study the electronic structure modifications in Rh doped SrTiO3 by varying the dopant site by using first principles density functional theory calculations. Rh acts as a resonant dopant in SrTiO3 by distorting the density of states near the Fermi level. Transport property calculations predict Rh doped SrTiO3 to be a potential TE material. The results reveal both p- and n-type TE material could be developed by devising synthetic technique to direct Rh towards Ti or Sr site, respectively.

中文翻译：

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通过铑掺杂的 SrTiO3 电子结构工程：DFT 研究

摘要 SrTiO3 具有高度可调的电子结构，最近因其热电 (TE) 特性而受到研究。尽管最初被认为是一种较差的热电材料，但掺杂的 SrTiO3 已显示出其热电性能的显着改善。在此，我们通过使用第一性原理密度泛函理论计算改变掺杂位点来研究 Rh 掺杂的 SrTiO3 中的电子结构修改。通过扭曲费米能级附近的态密度，Rh 在 SrTiO3 中充当谐振掺杂剂。传输特性计算预测 Rh 掺杂的 SrTiO3 是一种潜在的 TE 材料。结果表明，可以通过设计合成技术将 Rh 分别导向 Ti 或 Sr 位点来开发 p 型和 n 型 TE 材料。