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

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. Molecular orbital theory‐based interpretations of defect‐induced electronic levels, charge states, and wave functions are demonstrated. The framework can benefit areas where defect engineering is prominent.