H取代O，是SnO2本征n型的原因！《文献学习》PRL 101, 055502 (2008) - 第一性原理 - 热点前沿问题讨论

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Illusionist: 取消置顶 2012-07-17 10:19:07

这图好复杂啊……只能默默祝福了

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VOLUME 85, NUMBER 5 PHYSICAL REVIEW LETTERS 2000
Hydrogen as a Cause of Doping in Zinc Oxide

Figure 2 shows that H1 is the lowest energy state over
the entire range of Fermi-level positions within the theo-
retical LDA band gap (indicated with a dotted line in
Fig. 2). We will now argue that H1 remains the lowest en-
ergy state throughout the experimental band gap. Careful
inspection of band structures and wave functions indeed
indicates that hydrogen does not induce any defect level
in the band gap; rather, the lowest conduction bands ac-
quire a certain degree of hydrogen character, indicative of
a hydrogen-induced resonance above the conduction-band
minimum. Electrons placed in this resonance, of course,
relax to the conduction-band minimum, where they can be
bound to the donor in a hydrogenic state [10]. Our analy-
sis indicates that all the relevant conduction-band states
shift upwards when the LDA band gap is adjusted. This
behavior can be deduced from the pressure dependence of
the Kohn-Sham states, as well as from a comparison of
the nlcc calculations with results that explicitly include the
3d electrons [10]. The formation energies of H0
and H2
shown in Fig. 2 were obtained by placing electrons in the
next available unoccupied state—which turns out to be es-
sentially the conduction-bandminimum. When corrections
to the LDA band gap are applied, these formation energies
will therefore increase relative to that of H1. The Fermi-
level position where the formation energies of H1 and H0
are equal (i.e., the donor level) will remain at or above the
conduction-band minimum, and similarly for the acceptor
level.

[ Last edited by Illusionist on 2012-7-17 at 11:02 ]

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