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Updated: Feb 15, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks
Changwon Park1,2, Sung Wng Kim3, Mina Yoon1,2
1Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Abstract:
We introduce a new class of electrides with nontrivial band topology by coupling materials database searches and first-principles-calculations-based analysis. Cs_{3}O and Ba_{3}N are for the first time identified as a new class of electrides, consisting of one-dimensional (1D) nanorod building blocks. Their crystal structures mimic β-TiCl_{3} with the position of anions and cations exchanged. Unlike the weakly coupled nanorods of β-TiCl_{3}, Cs_{3}O and Ba_{3}N retain 1D anionic electrons along the hollow interrod sites; additionally, a strong interrod interaction in C_{3}O and Ba_{3}N induces band inversion in a 2D superatomic triangular lattice, resulting in Dirac-node lines. The new class of electrides can serve as a prototype for new electrides with a large cavity space that can be utilized for various applications such as gas storage, ion transport, and metal intercalation.
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