Introductory description

N/A

Module web page

Module aims

Outline syllabus

This is an indicative module outline only to give an indication of the sort of topics that may be covered. Actual sessions held may differ.

• Review of QM: the free particle, the particle in a box
• Molecular Orbital and Hückel theory
• Review of crystal structure: unit cells, Bravais lattices, the Wigner-Seitz cell, reciprocal lattice, examples of different crystals and their corresponding reciprocal counterparts
• The dispersion relation and the concept of momentum as quantum number in solids
• Molecular orbital theory for solids: Hückel model for 1D periodic system, the tight-binding approximation
• Electronic band structures and density of states, the Fermi-Dirac distribution, density of occupied states
• Metals: position of Fermi level, density electrons participation in conduction, optical properties, work function, contact potential
• Intrinsic semiconductors: position of Fermi level, density of electrons participation in conduction, effect of temperature and magnitude of band gap, optical properties, conduction by holes
• Doped semiconductors: position of Fermi level, density electrons participation in conduction, extrinsic, saturation, and intrinsic temperature regimes
• Introduction to semiconductor devices: p-n junction, photovoltaic cell, light emitting diode, logic gates
• Scientific Computing using the Python scripting language
• Symmetry and group theory recap
• Applications of symmetry and group theory to polyatomic chemical bonding, such as symmetry of molecular orbitals and constructing molecular orbitals from atomic orbitals, and orbitals in high symmetry complexes (square planar, etc.)
• Applications of symmetry and group theory to molecular vibrations and IR/Raman spectroscopy; symmetry of vibrations and selection rules
• Applications of symmetry and group theory to polyatomic electronic spectroscopy
• Term symbols, selection rules, and Franck-Condon factors for diatomic molecules
• Jablonski diagrams and the fate of electronically excited states; quantum yields for photochemical processes and their link to first-order rate coefficients, photochemical reactivity

Learning outcomes

By the end of the module, students should be able to:

• Understand the essential differences in the electronic properties of metals, semiconductors and insulators, their connection to the quantum mechanical properties of solids and their influence on the electrical conductivity and its temperature dependence
• Describe the quantum-mechanical origin of extended electronic states (bands) in condensed matter
• Apply their knowledge of molecular and solid-state bonding concepts to construct simplified quantum mechanical model systems such as Hückel and tight-binding models
• Understand the relation between optical properties and electronic structure of materials
• Appreciate the concept of doping and the mechanisms of hole conduction in semiconductor materials
• Have a basic knowledge of the characteristic and basic electronic properties of p-n junctions
• Carry out linear combinations of orbitals to form molecular orbitals and apply this to polyatomic systems (e.g., square planar, octahedral)
• Find symmetry species of normal modes of vibrations and deduce which modes are IR/Raman active
• Understand the role of symmetry in electronic spectroscopy (vibronic transitions, selection rules) and discuss how the intensities of vibronic transitions are explained by the Franck-Condon principle
• Construct a Jablonski diagram showing all the relaxation pathways available to electronically excited molecules and relate the quantum yields of photochemical processes to first-order rate equations
• Use the Python programming language to write code capable of performing important scientific tasks including spectral data fitting (including simultaneous fits of multiple datasets), solving quantum mechanical equations and graphical visualization of the results.

Indicative reading list

P. W. Atkins & J. de Paula, Physical Chemistry
D. C. Harris & M. D. Bertolucci, Symmetry and Spectroscopy: An introduction to Vibrational and Electronic Spectroscopy
A. Vincent, Molecular Symmetry and Group Theory
R. Turton, The Physics of Solids
P.A. Cox, The Electronic Structure and Chemistry of Solids
H. Ibach & H. Lüth, Solid-State Physics: An Introduction to Principles of Materials Science
P. Atkins & R. Friedman, Molecular Quantum Mechanics
J. Singleton, Band Theory and Electronic Properties of Solids

Research element

e.g. essay, dissertation, individual or group research, research skills activity, etc.

Subject specific skills

Numeracy
Problem solving
Critical thinking
Organisation and time management
Information literacy and research skills
Digital skills and literacy

Transferable skills

Numeracy
Problem solving
Critical thinking
Organisation and time management
Information literacy and research skills
Digital skills and literacy