Identification of hydrogen defects in SrTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>by first-principles local vibration mode calculations

T‐Thienprasert, Jiraroj; Fongkaew, Ittipon; Singh, David J.; Du, Mao‐Hua; Limpijumnong, Sukit

doi:10.1103/physrevb.85.125205

Cited by 23 publications

(22 citation statements)

References 31 publications

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“…Nevertheless, if we assume that the angle between the applied field and the 010 is ∼ 14 • , then these angles are also consistent with the same Mu site. Our results are consistent with neutron diffraction results [44], infrared absorption experiments and theoretical studies on hydrogen defect vibrational modes [45,46] as well as other theoretical work [30]. However, they disagree with Refs.…”

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confidence: 87%

Direct Spectroscopic Observation of a Shallow Hydrogenlike Donor State in InsulatingSrTiO3

et al. 2014

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We present a direct spectroscopic observation of a shallow hydrogenlike muonium state in SrTiO(3) which confirms the theoretical prediction that interstitial hydrogen may act as a shallow donor in this material. The formation of this muonium state is temperature dependent and appears below ∼ 70K. From the temperature dependence we estimate an activation energy of ∼ 50 meV in the bulk and ∼ 23 meV near the free surface. The field and directional dependence of the muonium precession frequencies further supports the shallow impurity state with a rare example of a fully anisotropic hyperfine tensor. From these measurements we determine the strength of the hyperfine interaction and propose that the muon occupies an interstitial site near the face of the oxygen octahedron in SrTiO(3). The observed shallow donor state provides new insight for tailoring the electronic and optical properties of SrTiO(3)-based oxide interface systems.

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confidence: 87%

Direct Spectroscopic Observation of a Shallow Hydrogenlike Donor State in InsulatingSrTiO3

et al. 2014

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“…Based on previous results on similar systems, the accuracy of the frequencies obtained from this method is approximately 610% when comparing with the experimental values. 8,18,19 This is considered very reliable and satisfactory since the approach takes no empirical parameters from experiments.…”

Section: Methodsmentioning

confidence: 99%

Identification of oxygen defects in CdTe revisited: First-principles study

T‐Thienprasert

Watcharatharapong

Fongkaew

et al. 2014

Journal of Applied Physics

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Native defects and oxygen and hydrogen-related defect complexes in CdTe: Density functional calculations J. Appl. Phys.By using first-principles calculations, several SO 2 complexes in CdTe were studied. Based on experimental observation, SO 2 complexes have been recently proposed by Lavrov et al. [Phys. Rev. B. 84, 233201 (2011)] to be the cause of the observed IR absorption peaks at 1096.8 and 1108.4 cm À1 in O-doped CdTe. Chen et al. [Phys. Rev. Lett. 96, 035508 (2006)] were originally proposed that the peaks come from O Te -V Cd complex. Our calculations indicate that the SO 2 molecule on the Te site [(SO 2 ) Te ] has a low formation energy but its calculated vibration frequencies ($900 cm À1 ) are lower than the observed IR modes. However, (SO 2 ) Te can form a complex with V Cd with two possible configurations that give the vibration frequencies in a good agreement with the two observed IR peaks. The binding energies of the complex in these two configurations are about 1 eV under p-type conditions; indicating that the complex is quite stable. The two configurations are related to each other by a rotation of the SO 2 molecule with an energy barrier of $0.4 eV. Therefore, the two configurations can co-exist at a low temperature and the high energy one gradually transforms to the low energy one as temperature increases. This agrees with the experimental observation that, at a high temperature, the two IR modes merged into one. V C 2014 AIP Publishing LLC. [http://dx.

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“…The shallow donor behavior of H i was also reported in other oxide semiconductors. In addition, the migration barrier for H i was reported to be as low as 0.25 eV, indicating that it is highly mobile even at a very low temperature, unless it is trapped by other defects [42]. Indeed, H + i can be trapped by N O acceptors through Coulombic attraction.…”

Section: E Hydrogen-n O Interactionmentioning

confidence: 99%

“…Note that the binding energies are unchanged for higher O chemical potentials. To address the stability of the complex, we estimated its dissociation energy, given by E b [(N O -H i ) 0 ] + E m (H + i ), to be 1.2 eV, where E m (H + i ) is the calculated migration barrier of interstitial hydrogen of 0.25 eV [42]. Thus, (N O -H i ) 0 is expected to be stable at temperatures up to ∼465 K. Our results indicated that the presence of H does not completely reverse the visible-light absorption capability of N-doped SrTiO 3 , instead it causes a blueshift of the absorption edge.…”

Section: E Hydrogen-n O Interactionmentioning

confidence: 99%

Energetics and optical properties of nitrogen impurities in SrTiO3 from hybrid density-functional calculations

et al. 2017

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Semiconductor photocatalysts that can produce hydrogen from water splitting are of great interest. Among the various possibilities, nitrogen (N)-doped SrTiO 3 is a promising candidate for hydrogen evolution under visible-light irradiation. In this study, hybrid density-functional calculations are employed to investigate the stability and impact of nitrogen impurities on the electronic and optical properties in SrTiO 3. We find that the substitutional N on O site (N O) is a deep acceptor in SrTiO 3. Moreover, N O predominates over other N-related defects under equilibrium growth conditions in n-type SrTiO 3. Our results reveal that N O gives rise to visible-light absorption in agreement with experimental observations. In addition, we find that hydrogen can bind to N O , forming N O-H i complex which leads to a blueshift in the optical absorption. Other N configurations can also contribute to optical absorption in the visible range. The vibration frequencies of different N configurations are provided to support identification using vibrational spectroscopy techniques.

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Identification of hydrogen defects in SrTiO3by first-principles local vibration mode calculations

Cited by 23 publications

References 31 publications

Direct Spectroscopic Observation of a Shallow Hydrogenlike Donor State in InsulatingSrTiO3

Direct Spectroscopic Observation of a Shallow Hydrogenlike Donor State in InsulatingSrTiO3

Identification of oxygen defects in CdTe revisited: First-principles study

Energetics and optical properties of nitrogen impurities in SrTiO3 from hybrid density-functional calculations

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