废弃的宝石：带隙材料的热电性能出现在混合功能水平
Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level
摘要：
有限电子带隙是使用密度泛函理论（DFT）进行材料高通量筛选的标准滤波器。然而，由于在标准DFT近似中系统地低估了带隙，许多化合物可能被错误地预测为金属。在更准确的处理中，这样的材料可以替代地表现为低带隙材料，并且如果合适的掺杂是可行的，则可以例如具有良好的热电性质。为了探索这种可能性，我们进行了混合功能计算的1093立方材料中列出的MaterialsProjects数据库中的四个原子的原始晶胞，自旋中性基态，和形成能量在0.3 eV的凸包。在这些材料中，我们确定了八种化合物，其中出现了有限的带隙。评估这些化合物的电子和热传输性能，我们发现的组合物MgSc2汞和Li2 CaSi表现出有前途的热电性能。这些发现强调了重新评估化合物的带隙和能带结构以识别其他潜在热电材料的潜力。
英文摘要：
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of compounds may incorrectly be predicted metallic. In a more accurate treatment, such materials may instead appear as low band gap materials and could e.g. have good thermoelectric properties if suitable doping is feasible. To explore this possibility, we performed hybrid functional calculations on 1093 cubic materials listed in the MaterialsProjects database with four atoms in the primitive unit cell, spin-neutral ground state, and a formation energy within 0.3 eV of the convex hull. Out of these materials, we identified eight compounds for which a finite band gap emerges. Evaluating electronic and thermal transport properties of these compounds, we found the compositions MgSc2 Hg and Li2 CaSi to exhibit promising thermoelectric properties. These findings underline the potential of reassessing band gaps and band structures of compounds to indentify additional potential thermoelectric materials.
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