Vacancy ordering induced topological electronic transition in bulk Eu 2 ZnSb 2
Open Access
- 5 February 2021
- journal article
- research article
- Published by American Association for the Advancement of Science (AAAS) in Science Advances
- Vol. 7 (6), eabd6162
- https://doi.org/10.1126/sciadv.abd6162
Abstract
Metal-semiconductor transitions from changes in edge chirality from zigzag to armchair were observed in many nanoribbon materials, especially those based on honeycomb lattices. Here, this is generalized to bulk complex Zintl semiconductors, exemplified by Eu2ZnSb2 where the Zn vacancy ordering plays an essential role. Five Eu2ZnSb2 structural models are proposed to guide transmission electron microscopy imaging. Zigzag vacancy ordering models show clear metallicity, while the armchair models are semiconducting with indirect bandgaps that monotonously increase with the relative distances between neighboring ZnSb2 chains. Topological electronic structure changes based on cation ordering in a Zintl compound point toward tunable and possibly switchable topological behavior, since cations in these are often mobile. Thus, their orderings can often be adjusted by temperature, minor alloying, and other approaches. We explain the electronic structure of an interesting thermoelectric and point the way to previously unidentified types of topological electronic transitions in Zintl compounds.Funding Information
- U.S. Department of Energy (DE-SC0019114)
- National Natural Science Foundation of China (51971081, 11674078, 51871081)
- Shenzhen Science and Technology Innovation Commission (KQJSCX20180328165435202)
- Natural Science Foundation of Guangdong Province of China (2020B1515020023)
- Natural Science Foundation of Guangdong Province of China (2018A0303130033)
- Cheung Kong Scholar Reward Program Young Scholar Program of China (Q2018239)
This publication has 46 references indexed in Scilit:
- Synthesis, Crystal Structures and Properties of the Zintl Phases Sr2ZnP2, Sr2ZnAs2, A2ZnSb2 and A2ZnBi2 (A = Sr and Eu)Zeitschrift für anorganische und allgemeine Chemie, 2011
- Electronic Structure of Bi Nanoribbon: Greatly Influenced by Edge Chirality and Edge ReconstructionThe Journal of Physical Chemistry C, 2010
- Energy Gaps in Graphene NanoribbonsPhysical Review Letters, 2006
- Half-metallic graphene nanoribbonsNature, 2006
- Electric Field Effect in Atomically Thin Carbon FilmsScience, 2004
- Disordered zinc in Zn4Sb3 with phonon-glass and electron-crystal thermoelectric propertiesNature Materials, 2004
- From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 1999
- First-principles calculations of the electronic structure and spectra of strongly correlated systems: theLDA+UmethodJournal of Physics: Condensed Matter, 1997
- Edge state in graphene ribbons: Nanometer size effect and edge shape dependencePhysical Review B, 1996
- Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B, 1996