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Structure of the P vacancy on the InP(110) surface from first principles
KTH, Superseded Departments, Materials Science and Engineering.
KTH, Superseded Departments, Materials Science and Engineering.
2003 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 67, no 3Article in journal (Refereed) Published
Abstract [en]

We have performed density functional theory (DFT) calculations to study the geometric structure of the phosphorus vacancy on the InP(110) surface. The stable structure of the P vacancy depends critically on its charge state. For a (+1) charged P vacancy, the nonsymmetric configuration with one rebonded dimer is favored, while the symmetric configuration shows a saddle point behavior. For a (-1) charged P vacancy, both the symmetric and nonsymmetric configurations are local minima, where the symmetric configuration has the lowest energy. Using the nudged elastic band method, we have determined the reaction path and energy barrier between two configurations for both (+1) and (-1) charged vacancies. The simulated scanning tunneling microscopy (STM) images of the P vacancy on p-type and n-type InP(110) surfaces are calculated and compared with the available experimental results. We support the point of view that the observed STM image of the P vacancy is an average result of thermal flipping between two possible configurations.

Place, publisher, year, edition, pages
2003. Vol. 67, no 3
Keyword [en]
scanning-tunneling-microscopy, total-energy calculations, wave basis-set, gaas(110) surfaces, molecular-dynamics, semiconductors, transition, points, images, metals
Identifiers
URN: urn:nbn:se:kth:diva-22237DOI: 10.1103/PhysRevB.67.035308ISI: 000180943800070OAI: oai:DiVA.org:kth-22237DiVA: diva2:340935
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Göthelid, MatsJohansson, Börje
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