论文标题
第一原理方法的基准,用于准确预测半导体带隙
A benchmark of first-principles methods for accurate prediction of semiconductor band gaps
论文作者
论文摘要
条带隙是半导体材料的重要参数,它影响了几种功能特性,特别是光学特性。但是,快速可靠的第一原理对乐队差距的预测仍然是一个具有挑战性的问题。标准的DFT近似倾向于强烈低估频带差距,而更准确的$ GW $和混合功能在计算上的要求更高,并且不适合高通量筛选。在这项工作中,我们进行了多个具有不同计算复杂性的近似值的广泛基准($ g_ {0} w_ {0} $@Pbesol,hse06,pbesol,pbesol,mbj,pbesol $ -1/2 $和acbn0)和ACBN0),以评估和比较它们在embap of embap of semicicsiccompoct的表现。基准基于不同组成和晶体结构的114个二元半导体,其中约有一半具有实验性带隙。我们发现,正如预期的那样,$ g_ {0} w_ {0} $@pbesol相对于实验表现良好,平均低估了频段差距约14%。令人惊讶的是,$ g_ {0} w_ {0} $@pbesol紧随其后的是较便宜的伪杂种ACBN0功能,在实验数据方面表现出了出色的性能。 Meta-GGA MBJ功能相对于实验的表现良好,甚至比$ g_ {0} w_ {0} $@pbesol在平均绝对(百分比)误差方面要好得多。 HSE06和PBESOL $ -1/2 $方案的总体表现比ACBN0和MBJ方案差,但比PBESOL好得多。比较整个数据集上计算出的频带差距(包括没有实验频段隙的样品),我们发现HSE06和MBJ在参考$ g_ {0} w_ {0} w_ {0} $@pbesol band band Gaps方面具有极好的一致性。因此,我们在开发人工智能模型时将MBJ带差距作为经济描述符,以筛选半导体带隙的高通量筛选。
The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging problem. Standard DFT approximations tend to strongly underestimate band gaps, while the more accurate $GW$ and hybrid functionals are much more computationally demanding and unsuitable for high-throughput screening. In this work, we have performed an extensive benchmark of several approximations with different computational complexity ($G_{0}W_{0}$@PBEsol, HSE06, PBEsol, mBJ, PBEsol$-1/2$, and ACBN0) to evaluate and compare their performance in predicting the band gap of semiconductors. The benchmark is based on 114 binary semiconductors of different compositions and crystal structures, where about half of them have experimental band gaps. We find that, as expected, $G_{0}W_{0}$@PBEsol performs well relative to the experiment, with a noticeable underestimation of the band gaps by about 14% on average. Surprisingly, $G_{0}W_{0}$@PBEsol is followed closely by the much computationally cheaper pseudo-hybrid ACBN0 functional, showing an excellent performance with respect to experimental data. The meta-GGA mBJ functional also performs well relative to the experiment, even slightly better than $G_{0}W_{0}$@PBEsol in terms of mean absolute (percentage) error. The HSE06 and PBEsol$-1/2$ schemes perform overall worse than ACBN0 and mBJ schemes but much better than PBEsol. Comparing the calculated band gaps on the whole data set (including the samples with no experimental band gap), we find that HSE06 and mBJ have excellent agreement with respect to the reference $G_{0}W_{0}$@PBEsol band gaps. Thus, we propose the mBJ band gaps as economic descriptors when developing artificial intelligence models for high-throughput screening of semiconductor band gaps.