用AI生成新型低温金属,助力低功耗电子器件研发。
Generative Inverse Design of Cold Metals for Low-Power Electronics
- 基于晶体字符串表示和生成模型,逆向设计冷金属结构。
- 生成14.8万种候选材料,其中257种为新材料且能带隙在50-500meV间。
- 适合材料发现、低功耗电子与机器学习辅助合成研究者。
冷金属是一类在费米能级附近具有固有能隙的金属,可实现冷载流子注入,适用于低功耗电子器件。高通量筛选已在Materials Project数据库中发现252种三维冷金属,但受限于已知化合物。本文提出一种逆向设计流程,利用MatterGPT——一个基于SLICES(可逆且对称不变的晶体字符串表示)训练的条件自回归Transformer,生成三维冷金属。我们构建了包含26,309个金属结构的训练集,标注了能量距布里渊区距离及统一的带边距离描述符,以解决标签不平衡问题。通过性质约束生成,目标为热力学稳定性和50–500 meV的带边距离,共获得148,506个唯一候选材料;其中92.1%成功重构为三维结构,并经对称性、唯一性和新颖性筛选后,进行高通量DFT验证。最终确认257种新冷金属,其费米能级附近能隙范围为50–500 meV。代表性候选物的第一性原理声子、电子结构与功函数计算表明其动态稳定且接触特性合适。结果证明,基于SLICES的生成式变换器可突破高通量筛选的化学空间限制,为低功耗电子材料发现提供新路径。
原文摘要 · Abstract (English)
Cold metals are a class of metals with an intrinsic energy gap located close to the Fermi level, which enables cold-carrier injection for steep-slope transistors and is therefore promising for low-power electronic applications. High-throughput screening has revealed 252 three-dimensional (3D) cold metals in the Materials Project database, but database searches are inherently limited to known compounds. Here we present an inverse-design workflow that generates 3D cold metals using MatterGPT, a conditional autoregressive Transformer trained on SLICES, an invertible and symmetry-invariant crystal string representation. We curate a training set of 26,309 metallic structures labeled with energy above hull and a unified band-edge distance descriptor that merges p-type and n-type cold-metal characteristics to address severe label imbalance. Property-conditioned generation targeting thermodynamic stability and 50-500 meV band-edge distances produces 148,506 unique candidates; 92.1% are successfully reconstructed to 3D structures and down-selected by symmetry, uniqueness and novelty filters, followed by high-throughput DFT validation. We identify 257 cold metals verified as novel with respect to the Materials Project database, with gaps around the Fermi level spanning 50-500 meV. First-principles phonon, electronic-structure, and work-function calculations for representative candidates confirm dynamical stability and contact-relevant work functions. Our results demonstrate that SLICES-enabled generative transformers can expand the chemical space of cold metals beyond high-throughput screening, providing a route to low-power electronic materials discovery.
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