Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul 05006, Republic of Korea.
Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
Int J Mol Sci. 2022 Dec 3;23(23):15266. doi: 10.3390/ijms232315266.
A first-principles calculation based on DFT investigations on the structural, optoelectronic, and thermoelectric characteristics of the newly designed pyrochlore oxides LaTmO (Tm = Hf, Zr) is presented in this study. The main quest of the researchers working in the field of renewable energy is to manufacture suitable materials for commercial applications such as thermoelectric and optoelectronic devices. From the calculated structural properties, it is evident that LaHfO is more stable compared to LaZrO. LaHfO and LaZrO are direct bandgap materials having energy bandgaps of 4.45 and 4.40 eV, respectively. No evidence regarding magnetic moment is obtained from the spectra of TDOS, as a similar overall profile for both spin channels can be noted. In the spectra of ε2(ω), it is evident that these materials absorb maximum photons in the UV region and are potential candidates for photovoltaic device applications. LaTmO (Tm = Hf, Zr) are also promising candidates for thermoelectric device applications, as these p-type materials possess ZT values of approximately 1, which is the primary criterion for efficient thermoelectric materials.
本研究基于 DFT 对新设计的烧绿石氧化物 LaTmO（Tm = Hf，Zr）的结构、光电和热电特性进行了第一性原理计算。从事可再生能源领域研究的研究人员的主要目标是制造适合商业应用的材料，如热电和光电设备。从计算出的结构性质可以明显看出，LaHfO 比 LaZrO 更稳定。LaHfO 和 LaZrO 是直接带隙材料，能隙分别为 4.45 和 4.40 eV。从 TDOS 的光谱中没有得到关于磁矩的证据，因为可以注意到两个自旋通道的总体轮廓相似。在 ε2（ω）的光谱中，可以明显看出这些材料在 UV 区域吸收最大的光子，是光伏器件应用的潜在候选材料。LaTmO（Tm = Hf，Zr）也是热电设备应用的有前途的候选材料，因为这些 p 型材料的 ZT 值约为 1，这是高效热电材料的主要标准。
