用局域修正的Becke-Johnson势计算二维材料的精确电子带隙
Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential
摘要：
二维材料的电子能带结构与体材料的电子结构有很大的不同，这是由于量子限制和电子屏蔽的强烈改变。电子态的精确确定是设计二维材料的电子或光电应用的先决条件，然而，我们可以用来计算带隙的大多数理论方法要么是不准确的，计算昂贵的，或者只适用于体系统。在这里，我们表明，可靠的纳米结构系统的能带结构，现在可以有效地计算使用密度泛函理论与本地修改的贝克-约翰逊交换相关功能，我们最近提出的。在重新优化了这个功能的参数，专门为二维材料，我们表明，对于一个测试集的近300个系统，所获得的带隙是可比的质量，使用最好的混合泛函，但在一个非常低的计算成本。这些结果开辟了准确的高通量研究的二维材料的能带结构和大的单位细胞的范德华异质结构的研究。
英文摘要：
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of electronic states is a prerequisite to design electronic or optoelectronic applications of two-dimensional materials, however, most of the theoretical methods we have available to compute band gaps are either inaccurate, computationally expensive, or only applicable to bulk systems. Here we show that reliable band structures of nanostructured systems can now be efficiently calculated using density-functional theory with the local modified Becke-Johnson exchange-correlation functional that we recently proposed. After re-optimizing the parameters of this functional specifically for two-dimensional materials, we show, for a test set of almost 300 systems, that the obtained band gaps are of comparable quality as those obtained using the best hybrid functionals, but at a very reduced computational cost. These results open the way for accurate high-throughput studies of band-structures of two-dimensional materials and for the study of van der Waals heterostructures with large unit cells.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
