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Enhanced dopant solubility in strained silicon

The effect of biaxial strain on the solubility of the common donor arsenic and acceptor boron is calculated using spin-polarized local density functional theory. The change in solubility with strain…
IOP Publishing (opens in a new tab)

Theory of Jahn–Teller distortions of the P donor in diamond

First-principles calculations for examining the energetics of various sub-group symmetries of the on-site, tetrahedral donor are presented, and it is shown that C2v, C3v and D2d conformations reduce the total energy and conform to the Jahn-Teller theorem.
IOP Publishing (opens in a new tab)

Multi‐impurity complexes for n‐type diamond: a computational study

Doping of diamond using multi‐component, multi‐species structures has been modelled using density functional methods. We find that few combinations of impurities yield donor levels shallower than…
Wiley (opens in a new tab)

The di-interstitial in graphite

Di-interstitial defects appear to play a key role in the microscopic understanding of radiation-induced damage in graphite. Their formation has been invoked as both one of the main causes of…
IOP Publishing (opens in a new tab)

Transfer doping of diamond: Buckminsterfullerene on hydrogenated, hydroxylated, and oxygenated diamond surfaces

A monolayer of buckminsterfullerene (C60) has been modelled on hydrogenated, hydroxylated (–OH-terminated), and oxygenated diamond surfaces using ab-initio, density-functional-theory calculations,…
Springer Nature (opens in a new tab)

Comments on the stability of charge states and locations for hydrogen and muonium in semiconductors

This paper brings together some current concepts concerning hydrogen states in semiconductors (illustrated with reference to silicon but quite generally applicable) and highlight certain findings of…
Springer Nature (opens in a new tab)

Title : Calculated properties of point defects in Be-doped GaN Year : 2003 Version : Final

Rights: © 2003 American Physical Society (APS). This is the accepted version of the following article: Latham, C. D. & Nieminen, Risto M. & Fall, C. J. & Jones, R. & Öberg, S. & Briddon, P. R. 2003.…

First-principles study of C60 and C60F36 as transfer dopants for p-type diamond

Ab initio density-functional-theory has been used to investigate transfer doping between C60 monolayers and the hydrogenated (100) diamond surface. An electron transfer from diamond to C60 is…
IOP Publishing (opens in a new tab)

First-principles investigation of carbon substitution for lead in ferroelectric lead titanate

ABSTRACT Lead titanate, a room-temperature ferroelectric, dielectric material, is of great interest for technological applications. Defects play an important role upon its properties, such as remnant…
Taylor & Francis (opens in a new tab)

Bound substitutional impurity pairs in diamond: a density functional study

Substitutional nitrogen and boron are known to form nearest-neighbour pairs in diamond, leading to donor and acceptor levels deep within the band-gap relative to the isolated counterparts. For n-type…
IOP Publishing (opens in a new tab)
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