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Updated: Jun 21, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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选优化调节范围分离混合功能,用于溶解低带隙分子系统

Reinaldo V Dantas Filho1, Thiago B de Queiroz1

  • 1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados 5001, 09510-580 Santo André-SP, Brazil.

The Journal of chemical physics
|July 15, 2024
PubMed
概括

我们引入了一种新的计算方法,即最佳调范围分离混合 (OT-sRSH) 功能,以准确预测不同环境中的分子的电子特性. 该方法通过结合高频介电常数来改进现有技术,从而获得更可靠的电离电位和光学间隙的结果.

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