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

Toriyama, Michael Y.; Brod, Madison K.; Snyder, G. Jeffrey

doi:10.1002/cnma.202200222

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

Journal Article · 20 June 2022 · ChemNanoMat

DOI: https://doi.org/10.1002/cnma.202200222 · OSTI ID:1976308

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Northwestern University, Evanston, IL (United States); OSTI
Northwestern University, Evanston, IL (United States)

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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Research Organization:: Krell Institute, Ames, IA (United States); Northwestern University, Evanston, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: SC0020347

OSTI ID:: 1976308

Journal Information:: ChemNanoMat, Journal Name: ChemNanoMat Journal Issue: 9 Vol. 8; ISSN 2199-692X

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Ab Initio Magneto-Optical Spectrum of Group-IV Vacancy Color Centers in Diamond Thiering, Gergő; Gali, Adam Physical Review X, Vol. 8, Issue 2 https://doi.org/10.1103/PhysRevX.8.021063	journal	June 2018
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Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials Zhu, Hangtian; Mao, Jun; Feng, Zhenzhen Science Advances, Vol. 5, Issue 6 https://doi.org/10.1126/sciadv.aav5813	journal	June 2019
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In-gap Electronic States Responsible for the Excellent Thermoelectric Properties of Ni-based Half-Heusler Alloys Miyamoto, Koji; Kimura, Akio; Sakamoto, Kazuaki Applied Physics Express, Vol. 1 https://doi.org/10.1143/APEX.1.081901	journal	July 2008
First-Principles Calculations of Point Defects for Quantum Technologies Dreyer, Cyrus E.; Alkauskas, Audrius; Lyons, John L. Annual Review of Materials Research, Vol. 48, Issue 1 https://doi.org/10.1146/annurev-matsci-070317-124453	journal	July 2018
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Influence of native defects on structural and electronic properties of magnesium silicide Hirayama, Naomi; Iida, Tsutomu; Nishio, Keishi Japanese Journal of Applied Physics, Vol. 56, Issue 5S1 https://doi.org/10.7567/JJAP.56.05DC05	journal	April 2017

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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group theory
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Title: Chemical Interpretation of Charged Point Defects in Semiconductors: A Case Study of Mg2Si

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