First-principles exploration of alternative gate dielectrics: Electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">ZrO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>/</mml:mo><mml:mi mathvariant="normal">Si</mml:mi></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">ZrSi

Puthenkovilakam, Ragesh; Carter, Emily A.; Chang, Jane P.

doi:10.1103/physrevb.69.155329

Cited by 116 publications

(60 citation statements)

References 66 publications

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“…The significant underestimation of the band gap of SnO 2 is mainly due to the exchange contribution to the exchange-correlation potential, as it can be overcome by hybrid functional calculations. 30 Although the band gaps are underestimated, we have verified (using the approach of Van de Walle and Martin 31 and Puthenkovilakam et al 32 ) that the type of band alignment at the interface between SnO and SnO 2 agrees with the experiment, 33 see Figure 1, such that the effects of artifacts of the methodology on the results in the following can be excluded.…”

Section: Methodssupporting

confidence: 72%

Metallicity at interphase boundaries due to polar catastrophe induced by charge density discontinuity

2018

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The electronic properties of interphase boundaries are of basic importance for most materials, particularly when those properties deviate strongly from the bulk behavior. We introduce a mechanism that can result in metallicity at stoichiometric interphase boundaries between semiconductors based on the idea of polar catastrophe, which is usually considered only in the context of heterostructures. To this end, we perform ab initio calculations within density functional theory to investigate the electronic states at stoichiometric SnO/SnO 2 (110) interphase boundaries. In this system, one would not expect polar catastrophe to have a role according to state-of-the-art theory because the interface lacks formal charge discontinuity. However, we observe the formation of a hole gas between the semiconductors SnO and SnO 2 . To explain these findings, we provide a generalized theory based on the idea that the charge density discontinuity between SnO and SnO 2 , a consequence of lattice mismatch, drives a polar catastrophe scenario. As a result, SnO/SnO 2 (110) interphase boundaries can develop metallicity depending on the grain size. The concept of metallicity due to polar catastrophe induced by charge density discontinuity is of general validity and applies to many interphase boundaries with lattice mismatch.

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Section: Methodssupporting

confidence: 72%

Metallicity at interphase boundaries due to polar catastrophe induced by charge density discontinuity

2018

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“…In its various forms and (sometimes) with the addition of small amounts of impurities, ZrO 2 has applications, for example, in refractory materials, solid oxide fuel cell electrolytes, catalyst substrates, protective coatings, functional ceramics, ceramic glazes, oxygen sensors, electro-ceramics, and abrasives and grinding media, etc. [5][6][7][8][9][10][11] Moreover, zirconia is one of the most radiation-resistant ceramics currently known; [12][13][14] therefore it has a particular importance in the nuclear industry. Also it was proposed, together with HfO 2 , as a gate dielectric material in metal-oxide semiconductor devices.…”

Section: Introductionmentioning

confidence: 99%

“…Also it was proposed, together with HfO 2 , as a gate dielectric material in metal-oxide semiconductor devices. 9,11 For all these basic and technological reasons, the structural and electronic properties of zirconia have been extensively studied by different experimental and theoretical techniques in recent years (see, for example, Ref. 15 and references therein).…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, and hyperfine properties of pure and Ta-dopedm-ZrO2

et al. 2012

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A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine electronic, structural, and hyperfine interactions in pure and Ta-doped zirconium dioxide in its monoclinic phase (m-ZrO 2 ). From the theoretical point of view, the full-potential linear augmented plane wave plus local orbital (APW + lo) method was applied to treat the electronic structure of the doped system including the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach. Different charge states of the Ta impurity were considered in the study and its effects on the electronic, structural, and hyperfine properties are discussed. Our results suggest that two different charge states coexist in Ta-doped m-ZrO 2 . Further, ab initio calculations predict that depending on the impurity charge state, a sizeable magnetic moment can be induced at the Ta-probe site. This prediction is confirmed by a new analysis of experimental data.

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“…We continue to suggest how to improve them [1,2], as well thinking of spin-offs for both catalysis [3] and microelectronics [4,8]. The design principles we have proposed may help increase the stability and hence the lifetime of TBC's in the future.…”

Section: Discussionmentioning

confidence: 99%

“…In the process of examining silica, zirconia, and alumina coatings on Ni and NiAl, we completed a spin-off project to characterize the electronic structure of the interfaces between Zr02 or ZrSi04 and Si [4]. The goal of this work was to examine whether such interfaces would be electronically suitable and stable for use in MOSFET (metalorganic-semiconductor field-effect transistor) devices.…”

Section: Characterization Of the Zirconia And Zirconium Silicate Intementioning

confidence: 99%

First Principles and Multi-Scale Modeling of the Roles of Impurities and Dopants on Thermal Barrier Coating Failure

Carter¹

2007

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SPONSORING / MONITORING AGENCY NAME(S) AND ADDRESS(ES)Air Force SPONSOR/MONITOR'S ACRONYM{S)APOSR/NL SPONSOR/MONITOR'S REPORT NUMBER(S)13. SUPPLEMENTARY NOTES 14. ABSTRACT Prevention or at least delay of thermal barrier coating failure is the main objective of this research, in order to increase the service lifetimes of aircraft engines. To this end, it is critical to first understand mechanisms of failure, and then use that insight to design materials countermeasures. This grant supported the following research efforts in those directions:• Developments of a new pseudopotential theory and a solid state transition path search algorithm.• Applications of first principles density functional theory to:• metal-ceramic, silicon-ceramic, and ceramic-ceramic interfaces • dopants placed between alumina and late transition metals, with implications for catalysis • fatigue in silicon and alumina • temperature hysteresis in the monoclinic-to-tetragonal phase transformation pathway for zirconia • dopants and impurities on a NiAl alloy • understanding the stability of early-late transition metal intermetallics Metal jet turbine engine components are protected by a multilayer, multi-component material known as a thermal barrier coating (TBC), comprised of a NiAl-based "bond

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First-principles exploration of alternative gate dielectrics: Electronic structure ofZrO2/SiandZrSi

Cited by 116 publications

References 66 publications

Metallicity at interphase boundaries due to polar catastrophe induced by charge density discontinuity

Metallicity at interphase boundaries due to polar catastrophe induced by charge density discontinuity

Structural, electronic, and hyperfine properties of pure and Ta-dopedm-ZrO2

First Principles and Multi-Scale Modeling of the Roles of Impurities and Dopants on Thermal Barrier Coating Failure

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