Learning Module: Bonding and Band Structure in Silicon

by Ravi Pramod Kumar Vedula, Janam Jhaveri, Alejandro Strachan

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The main goal of this learning module is to introduce students to the correlation between structure and electronic properties,and help them develop a more intuitive understanding of the origin of bands in a material.
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The module consists of:
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* Two introductory lectures (50 minutes each) available online as presentations
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* Overview Lecture [[File(Atomic Structure Bonding and Band structure1.pptx)]]
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* Prelab Lecture
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* Hands-on lab involving Density Functional Theory (DFT) simulations via nanoHUB.org
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* Lab Handout [[File(Lab_handout.docx)]]
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Why DFT simulations?
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DFT simulations predicts the Kohn Sham energy eigen values of a realistic systems and allows us to obtain the Kohn Sham bandstructure. Such a description can help students understand the intimate connection between atomic structure and electronic structure through computational experiments. Image to right shows bandstructure descriptions from [[Resource(dftqe)]]
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Learning Objectives
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Upon completion of this learning module most students will be able to:
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* Compute Kohn Sham band structures of crystalline structures using online DFT simulations with the [[Resource(dftqe)]]
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* How bands are formed in real materials
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* Identify the how the bands are occupied and calculate the bandgap.
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*Identify the type of solid (metallic, semiconducting or insulating)
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* Distinguish between direct and indirect band gap materials
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* Identify the approximations involved in doing DFT calculations
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Some students are expected to understand:
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* How the s and p orbitals interact and their relationship to lattice paramter
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* How do the numerical approximations affect the DFT results
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Instructors can build on this module to teach hybridization and mixing of the orbitals in Si diamond structure.
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Audience