Chemical Interpretation of Charged Point Defects in Semiconductors: A Case Study of Mg2Si

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Abstract

The electronic structures of charged point defects influence electrical and optical properties of semiconductors. Understanding the orbital interactions responsible for the electronic structures of defects therefore promotes a chemical intuition for defect-driven mechanisms in semiconductors. In this tutorial, we discuss a molecular orbital theory-based framework for understanding defect-induced electronic states based on local chemical interactions between the defect and the atoms surrounding the defect site. By using Mg2Si as a case study, we show how both the chemical interactions and molecular orbitals (i. e., wave functions) responsible for the charge state(s) of a defect can be understood from the bonding symmetry of the defect site. We anticipate that a chemistry-based perspective of charged defects will enrich defect engineering efforts for electronic and optical materials.

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Toriyama, M. Y., Brod, M. K., & Snyder, G. J. (2022). Chemical Interpretation of Charged Point Defects in Semiconductors: A Case Study of Mg2Si. ChemNanoMat, 8(9). https://doi.org/10.1002/cnma.202200222

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