Limits to doping of wide band gap semiconductors

Walsh, Aron, Buckeridge, John, Catlow, Richard A. , Jackson, Adam J., Keal, Thomas W., Miskufova, Martina, Sherwood, Paul, Shevlin, Stephen A., Watkins, Matthew B., Woodley, Scott M. and Sokol, Alexey A. (2013) Limits to doping of wide band gap semiconductors. Chemistry of Materials, 25 (15). pp. 2924-2926. ISSN 0897-4756

Full content URL:

Limits to doping of wide band gap semiconductors

Request a copy
[img] PDF
__network.uni_staff_S2_jpartridge_cm402237s.pdf - Whole Document
Restricted to Repository staff only

Item Type:Article
Item Status:Live Archive


The role of defects in materials is one of the long-standing issues in solid-state chemistry and physics. On one hand, intrinsic ionic disorder involving stoichiometric amounts of lattice vacancies and interstitials is known to form in highly ionic crystals. There is a substantial literature on defect formation and the phenomenological limits of doping in this class of materials; in particular, involving the application of predictive quantum mechanical electronic structure computations. Most wide band gap materials conduct only electrons and few conduct holes, but rarely are both modes of conduction accessible in a single chemical system. The energies of electrons and holes are taken from the vertical ionization potentials and electron affinities; polaronic trapping of carriers is excluded. While the focus here is defect energetics, the atomic and electronic structures have been carefully examined in all cases to ensure physical results were obtained.

Keywords:Defect energetics, Electrons and holes, Quantum mechanical, Solid state chemistry, Structure computation, Vertical ionization potentials, Wide band-gap material, Wide-band-gap semiconductor, Charge carriers, Computational chemistry, Defects, Electronic structure, Energy gap, Point defects, Quantum theory, Semiconductor materials, Thermodynamics, Semiconductor doping
Subjects:F Physical Sciences > F200 Materials Science
F Physical Sciences > F100 Chemistry
Divisions:College of Science > School of Mathematics and Physics
Related URLs:
ID Code:17698
Deposited On:19 Aug 2015 15:32

Repository Staff Only: item control page