Learning Module: Bonding and Band Structure in Silicon
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1 | 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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3 | The module consists of: | |||
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5 | - | * Two introductory |
+ | * Two introductory lecture slides available online as presentations
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6 | * Overview Lecture [[File(Atomic Structure Bonding and Band structure1.pptx)]] | |||
7 | * Prelab Lecture | |||
8 | * Hands-on lab involving Density Functional Theory (DFT) simulations via nanoHUB.org | |||
9 | * Lab Handout [[File(Lab_handout.docx)]] | |||
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12 | Why DFT simulations? | |||
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14 | 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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16 | Learning Objectives | |||
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18 | Upon completion of this learning module most students will be able to: | |||
19 | * Compute Kohn Sham band structures of crystalline structures using online DFT simulations with the [[Resource(dftqe)]] | |||
20 | * How bands are formed in real materials | |||
21 | * Identify the how the bands are occupied and calculate the bandgap. | |||
22 | *Identify the type of solid (metallic, semiconducting or insulating) | |||
23 | * Distinguish between direct and indirect band gap materials | |||
24 | * Identify the approximations involved in doing DFT calculations | |||
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26 | Some students are expected to understand: | |||
27 | * How the s and p orbitals interact and their relationship to lattice paramter | |||
28 | * How do the numerical approximations affect the DFT results | |||
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30 | Instructors can build on this module to teach hybridization and mixing of the orbitals in Si diamond structure. | |||
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32 | Audience |