Theory of Hydrogen-Related Levels in Semiconductors and Oxides

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Theory of Hydrogen-Related Levels in Semiconductors and Oxides Chris G. Van de Walle Materials Department University of California, Santa Barbara

Acknowledgments Computations J. Neugebauer (Max-Planck-Institut, Düsseldorf) A. Janotti (UCSB) S. Limpijumnong (Suranaree U. Tech., Thailand) B. Tuttle (Penn State University) Support AFOSR; ONR Palo Alto Research Center Alexander von Humboldt Foundation Fritz-Haber-Institut & Paul-Drude-Institut, Berlin

Motivation for studying hydrogen Omnipresent impurity Growth vapor-phase transport, hydrothermal growth, MOCVD, MBE, sputtering (H 2 atmosphere), Processing: forming gas anneal, Beneficial effects & applications Passivation of defects Si/ Reliability? (deuterium) High-k dielectrics? C. G. Van de Walle and B. Tuttle, IEEE Trans. Electr. Dev. 47, 1779 (2000). hydrogen source gate silicon drain

Motivation for studying hydrogen Unintended / detrimental effects Passivation of dopant impurities DRAM variable retention time Nanoscale MOSFETs Source: Intel

Motivation for studying hydrogen Unintended / detrimental effects Passivation of dopant impurities DRAM variable retention time Nanoscale MOSFETs Trapping of hydrogen in oxide Stress-induced leakage currents Blöchl and Stathis, Phys. Rev. Lett. 83, 372 (1999). Charging of interface Afanas ev and Stesmans, Appl. Phys. Lett. 72, 79 (1998).

Hydrogen impurities Understanding interstitial hydrogen interactions with defects and impurities Hydrogen is electrically active! H 0 : rarely important H + donor H - acceptor Amphoteric impurity relative stability of H + /H - depends on Fermi level E F ε(+/0) = ε D ε(0/-) = ε A CB VB

Example: interstitial H in GaN E F H - H + ε(+/0) = ε D ε(+/-) ε(0/-) = ε A CB Amphoteric impurity: H + in p-type / H - in n-type Always counteracts prevailing conductivity VB First-principles calculations Density-functional theory Pseudopotentials / Atomic relaxations Applies to: Si, ; GaAs, AlAs, GaN, AlN, ; ZnSe, What about?

Zinc oxide devices Applications in optoelectronics Zinc oxide: typically n-type Conductivity due to electrons Cause: heavily debated Traditionally attributed to oxygen vacancies First-principles calculations: oxygen vacancies are not shallow donors! So what is the cause?

Hydrogen in ε(+/-) E F CB H + VB H + is the only stable charge state Phys. Rev. Lett. 85, 1012 (2000) Confirmed by more than 20 experiments to date

Why is different? Position of ε(+/-) in the band gap E F H - H + ε(+/-) CB VB E F H + ε(+/-) CB VB GaN Question: Why is ε(+/-) so much higher in energy in?

Why is different? Band lineups! ε(+/-) CB VB GaN

Why is different? Band lineups! ε(+/-) CB VB GaN

Band lineups 0 E (ev) -2-4 -6-8 Si Ge SiC AlN GaN InN GaSb GaAs ZnSe -10 Use natural band lineups to align band structures C. G. Van de Walle, Phys. Rev. B 39, 1871 (1989)

Band lineups 0 E (ev) -2-4 -6-8 -10 Si Ge SiC AlN GaN InN GaSb GaAs hydrogen ε(+/-) level Nature 423, 626 (2003) ZnSe

0-2 Band lineups E (ev) -4-6 -8-10 Si Ge SiC AlN GaN InN GaSb GaAs ZnSe hydrogen ε(+/-) level Nature 423, 626 (2003) P. Blöchl, Phys. Rev. B 62, 6158 (2000)

0-2 Band lineups E (ev) -4-6 -8-10 Si Ge SiC AlN GaN InN GaSb GaAs hydrogen ε(+/-) level Nature 423, 626 (2003) ZnSe C. G. Van de Walle, Phys. Rev. Lett. 85, 1012 (2000)

Band lineups 0 E (ev) InN H exclusively a donor -2-4 -6-8 -10 Si Ge SiC AlN GaN InN GaSb GaAs hydrogen ε(+/-) level Nature 423, 626 (2003) ZnSe Experiment: Appl. Phys. Lett. 82, 592 (2003).

0-2 Band lineups E (ev) GaSb H exclusively an acceptor -4-6 -8-10 Si Ge SiC AlN GaN InN GaSb GaAs ZnSe hydrogen ε(+/-) level Nature 423, 626 (2003)

Band lineups 0 E (ev) -2-4 -6-8 -10 Si Ge SiC AlN GaN InN GaSb GaAs hydrogen ε(+/-) level Nature 423, 626 (2003) ZnSe

Band lineups 0 E (ev) -2-4 -6 Si Ge SiC -8 AlN -10

Band lineups 0 E (ev) -2-4 -6 Si Ge SiC -8 AlN In 2 O 3 TiO 2 HfO 2 ZrO 2-10 SnO 2

0-2 Band lineups E (ev) SnO 2 H exclusively a donor -4-6 Si Ge SiC -8 AlN In 2 O 3 SnO 2 TiO 2 HfO 2 ZrO 2-10 Transparent conductors

0-2 Band lineups E (ev) ZrO 2-4 -6 Si Ge SiC -8-10 AlN In 2 O 3 SnO 2 TiO 2 HfO 2 ZrO 2 High-k dielectrics

Conclusions Hydrogen strongly interacts with defects and impurities Understanding this behavior: First-principles calculations Interstitial hydrogen: basis for understanding complex interactions Towards general understanding: Universal alignment Predictive model Connection with band lineups

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