熱電材料の理論的研究

我于2013年11月25日加入大阪大学。在两年的研究中，我重点研究了掺杂各种掺杂剂和缺陷的钴酸钠的热电性能。该研究的目的是通过在体体系中使用掺杂技术来确定热电性能的上限。本研究在九州大学的超级计算机上使用VASP从头算程序包进行。应用研究方法包括基于密度泛函的缺陷/掺杂形成能量计算，以揭示任何给定掺杂的最喜欢的掺杂浓度，晶格位置，电荷状态，称为能量计算。产生的洞察力已经确定了最大可能的热电性能。由于对不同声子模式的热导率的充分实验理解越来越困难，我们预计生成的计算结果将指导未来的实验工作。

I joint Osaka University on 25th of November 2013. During the two years of my research, I focused on studying the thermoelectric properties of sodium cobaltate doped with various dopants and defects. The objective of the research is to establish the upper limit of thermoelectric performance by using doping technology in bulk systems. This research was conducted using VASP ab initio package on Kyushu University supercomputer.The applied research methodology included density functional based defect/dopant formation energy calculations to reveal the favorite doping concentration, lattice site, charge state for any given dopants which is known as energetics calculations. The generated insight has determined the maximum possible thermoelectric performance. Since obtaining full experimental understanding of thermal conductivity for different phonon modes are increasingly difficult, we anticipate the generated computational results will guide the future experimental efforts.