Chemical Interpretation of Charged Point Defects in Semiconductors: A Case Study of Mg ₂ Si

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