Band offsets at the Ge/GeO2 interface through hybrid density functionals

Broqvist, Peter; Binder, Jan Felix; Pasquarello, Alfredo
April 2009
Applied Physics Letters;4/6/2009, Vol. 94 Issue 14, p141911
Academic Journal
Band offsets of the Ge/GeO2 interface are calculated through a hybrid density functional scheme. We first generate a model of disordered GeO2 through ab initio molecular dynamics to describe the oxide component. For addressing the interface, we then consider an atomistic model in which amorphous GeO2 is connected to crystalline Ge through a suboxide transition region showing regular structural parameters. The band offsets are obtained through the application of an alignment scheme, which reproduces the experimental band gaps of the interface components. The calculated valence band offset of 3.7 eV favors the low-energy side of the range of measured offsets.


Related Articles

  • High Density Sliding at Ta/Al and Al/Al Interfaces. Hammerberga, J. E.; Ravelo, R.; Germann, T. C. // AIP Conference Proceedings;2006, Vol. 845 Issue 1, p391 

    We present 3D-nonequilibrium molecular dynamics results for the velocity dependence of the frictional force at smooth sliding interfaces for Ta and Al single crystals. For Ta/Al we consider Al(100)/Ta(100) and Al(111)/Ta(110) interfaces sliding along [001] and [110]fcc /[001]bcc respectively....

  • Density functional calculations on atomic and electronic structures of amorphous HfO2/Si(001) interface. Chen, G. H.; Hou, Z. F.; Gong, X. G. // Applied Physics Letters;9/7/2009, Vol. 95 Issue 10, p102905 

    The interface properties of amorphous hafnium dioxide (a-HfO2) in contact with silicon have been investigated by using the projector augmented wave method within the generalized gradient approximation. The a-HfO2 model structure of the interface is generated by ab initio molecular dynamics...

  • Behavior of dopant-modified interfaces in metallic nanocrystalline materials. Rajgarhia, Rahul K.; Spearot, Douglas E.; Saxena, Ashok // JOM: The Journal of The Minerals, Metals & Materials Society (TM;Dec2010, Vol. 62 Issue 12, p70 

    This article provides a concise discussion of thermodynamic and kinetic contributions to microstructure stabilization by dopant atoms located at interfaces in metallic nanocrystalline materials and an overview of recent molecular dynamics simulations used to study the behavior of dopant-modified...

  • Molecular Dynamics Modeling of Shock Wave Propagation in fcc-Al, α-Fe2O3, and their Interfaces. Tomar, Vikas; Zhou, Min // AIP Conference Proceedings;2006, Vol. 845 Issue 1, p421 

    This research focuses on analyzing shock wave propagation in <100>, <110>, and <111> oriented single crystalline Al, <0001> oriented single crystalline Fe2O3, and an interface of {100} surface of Al with {0001} surface of Fe2O3. For this purpose, an interatomic potential is developed to describe...

  • Transient current in amorphous, porous semiconductor�crystalline semiconductor structures. Kazakova, L. P.; Lebedev, �. A. // Semiconductors;Feb98, Vol. 32 Issue 2, p169 

    The time-of-flight technique in the weak signal mode (i.e., under conditions of small charge drift in the sample) is used to study the transient photocurrent in amorphous (porous) semiconductor-crystalline semiconductor structures. Amorphous Se-As materials, porous Si, and crystalline Si and...

  • Formation of icosahedral phase from amorphous Zr[sub 65]Al[sub 7.5]Cu[sub 12.5]Ni[sub 10]Ag[sub 5] alloys. Lee, J. K.; Lee, J.K.; Choi, G.; Kim, D. H.; Kim, D.H.; Kim, W. T.; Kim, W.T. // Applied Physics Letters;8/14/2000, Vol. 77 Issue 7 

    The kinetic behavior of quasicrystalline phase formation in amorphous Zr[sub 65]Al[sub 7.5]Cu[sub 12.5]Ni[sub 10]Ag[sub 5] alloys has been studied by using differential scanning calorimetry (DSC), x-ray diffractometry, and transmission electron microscopy. DSC trace obtained during continuous...

  • Atomic structure of interfaces between amorphous and crystalline phases in tungsten. Bakai, A. S.; Mikhailovskii, I. M. // Low Temperature Physics;Mar1999, Vol. 25 Issue 3, p207 

    Examines the atomic structure of the interfaces in amorphous-crystalline tungsten obtained in situ by ultrafast quenching to low temperatures from the liquid phase, using methods of field ion microscopy. Establishment of a high degree of localization of imperfections and interfacial incoherence.

  • Measurement of the ZnSe:MnSe:ZnSe heterojunction valence-band discontinuities. Asonen, H.; Lilja, J.; Vuoristo, A.; Ishiko, M.; Pessa, M. // Applied Physics Letters;3/23/1987, Vol. 50 Issue 12, p733 

    UV-photoemission spectroscopy was used to measure directly the valence-band discontinuity ΔEv for both sides of a MnSe layer which was sandwiched between two ZnSe layers by the molecular beam epitaxy method. ΔEv is 0.16±0.05 eV for each interface; the valence-band edge Emaxv of the...

  • Origin of line tension for a Lennard-Jones nanodroplet. Weijs, Joost H.; Marchand, Antonin; Andreotti, Bruno; Lohse, Detlef; Snoeijer, Jacco H. // Physics of Fluids;Feb2011, Vol. 23 Issue 2, p022001 

    The existence and origin of line tension has remained controversial in literature. To address this issue, we compute the shape of Lennard-Jones nanodrops using molecular dynamics and compare them to density functional theory in the approximation of the sharp kink interface. We show that the...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics