000180297 001__ 180297
000180297 005__ 20190812205634.0
000180297 0247_ $$2doi$$a10.1016/j.physb.2011.08.075
000180297 02470 $$2ISI$$a000305790800030
000180297 037__ $$aCONF
000180297 245__ $$aStability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces
000180297 269__ $$a2012
000180297 260__ $$c2012
000180297 336__ $$aConference Papers
000180297 520__ $$aThrough hybrid density functional calculations, we compare the Ge-Ge bond energy with the formation energy of a valence alternation pair as the O concentration varies across the Ge/GeO2 interface. First, hole trapping energies are calculated for three atomistic models with different O concentrations: bulk Ge with isolated O atoms, amorphous GeO, and amorphous GeO2 with an O vacancy. The reaction is then broken down in three steps involving the breaking of a Ge-Ge bond, charge transfer processes involving dangling bonds, and the formation of a threefold coordinated O atom. The energy of each elemental reaction is estimated through suitable model calculations. The charge transition levels resulting from this analysis agree with those obtained for the atomistic models. Our estimates indicate that hole trapping at low O concentrations occurs at no energy cost for p-type germanium owing to the formation of threefold-coordinated O atoms. Applied to n-type Ge, our analysis indicates that electron trapping in dangling bonds obtained from the breaking of Ge-Ge bonds is unfavorable. The formation energy of a valence alternation pair is evaluated and discussed in relation to previous results. (C) 2011 Elsevier B.V. All rights reserved.
000180297 6531_ $$aSubstoichiometric oxides
000180297 6531_ $$aCharge trapping
000180297 700__ $$0243562$$g185220$$aBinder, Jan Felix
000180297 700__ $$0243561$$g169277$$aBroqvist, Peter
000180297 700__ $$0241891$$aPasquarello, Alfredo$$g109250
000180297 7112_ $$dJul 18-22, 2011$$cNelson, NEW ZEALAND$$a26th International Conference on Defects in Semiconductors (ICDS)
000180297 773__ $$j407$$tPhysica B-Condensed Matter$$q2939-2942
000180297 909C0 $$xU10186$$pCSEA$$0252232
000180297 909CO $$pconf$$pSB$$ooai:infoscience.tind.io:180297
000180297 917Z8 $$x109250
000180297 937__ $$aEPFL-CONF-180297
000180297 973__ $$rNON-REVIEWED$$sPUBLISHED$$aEPFL
000180297 980__ $$aCONF