芯片-TB:评估金属,半导体和绝缘体的紧结模型.
In Jun Park1,2, Kamal Choudhary1,3,4
1National Institute of Standard and Technology, Gaithersburg, Maryland 20899, United States.
The journal of physical chemistry. C, Nanomaterials and interfaces
|February 25, 2026
概括
一个新的计算框架,CHIPS-TB,评估半导体材料的紧密结合模型. 它将各种参数与DFT和实验数据进行基准测试,改善纳米级半导体设计的材料性质预测.
科学领域:
- 计算材料科学 计算材料科学
- 半导体物理 半导体物理
- 电子结构理论 电子结构理论
背景情况:
- 纳米级半导体技术要求高效的材料属性预测.
- 紧密结合 (TB) 方法为大型系统提供了对DFT的计算可处理的替代方案.
- 现有的结核病模型在可转移性和标准化基准测试方面面临挑战.
研究的目的:
- 介绍CHIPS-TB,这是评估和比较结核病参数化的框架.
- 评估半导体相关材料的TB模型性能.
- 为结核病方法提供标准化的基准.
主要方法:
- 开发了CHIPS-TB计算框架.
- 评估了多个结核病参数化方法 (基于DFTB的MatSci,PBC,PTBP,SlaKoNet,TB3PY).
- 结核病结果与DFT (OptB88vdW,TBmBJ-DFT) 和来自JARVIS-DFT数据库的实验数据进行比较,对50多种材料进行了比较.
主要成果:
- 评估了各种结核病参数化的性能.
- 确定了用于预测电子带隙,带结构和散装模块的不同模型的优缺点.
- 为结核病模型比较建立了一个基准数据集.
结论:
- CHIPS-TB为半导体设计中的TB模型评估提供了一种标准化的方法.
- 该框架有助于为特定材料属性选择适当的TB参数化.
- 公共可用的代码和基准将促进结核病方法的开发和应用.
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