First-principles study of pyroelectricity in GaN and ZnO

Liu, Jian; Fernández-Serra, M.-V.; Allen, Philip B.

doi:10.1103/physrevb.93.081205

Cited by 43 publications

(38 citation statements)

References 26 publications

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“…C/cm 2 K), close to the calculated data recently reported by Liu et al 28 Hence, it is plausible that the pyroelectric polarization charges induce the positive V FB shift with the increasing temperature for C-V curves shown in Fig. 7.…”

Section: à10supporting

confidence: 77%

Highly-stable and low-state-density Al2O3/GaN interfaces using epitaxial n-GaN layers grown on free-standing GaN substrates

Kaneki

Ohira

Toiya

et al. 2016

Applied Physics Letters

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Interface characterization was carried out on Al2O3/GaN structures using epitaxial n-GaN layers grown on free-standing GaN substrates with relatively low dislocation density (<3 x 10(6) cm(-2)). The Al2O3 layer was prepared by atomic layer deposition. The as-deposited metal-oxide-semiconductor (MOS) sample showed a significant frequency dispersion and a bump-like feature in capacitance-voltage (C-V) curves at reverse bias, showing high-density interface states in the range of 10(12) cm(-1) eV(-1). On the other hand, excellent C-V characteristics with negligible frequency dispersion were observed from the MOS sample after annealing under a reverse bias at 300 degrees C in air for 3 h. The reverse-bias-annealed sample showed state densities less than 1 x 10(11) cm(-1) eV(-1) and small shifts of flat-band voltage. In addition, the C-V curve measured at 200 degrees C remained essentially similar compared with the room-temperature C-V curves. These results indicate that the present process realizes a stable Al2O3/GaN interface with low interface state densities

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Section: à10supporting

confidence: 77%

Highly-stable and low-state-density Al2O3/GaN interfaces using epitaxial n-GaN layers grown on free-standing GaN substrates

Kaneki

Ohira

Toiya

et al. 2016

Applied Physics Letters

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“…[6] shows that there is strong SRO in the (GaN) 1−x (ZnO) x alloy. Although a completely random alloy may not be achievable under common experimental conditions, the degree of SRO introduced is influenced by the experimental methods adopted in growing the samples [44].…”

Section: Bond-length Distribution and Bond-angle Variationmentioning

confidence: 99%

“…For example, the pseudobinary (GaN) 1−x (ZnO) x alloy is attractive for its high efficiency in photocatalytic water splitting [5]. Strong short-range order (SRO) were recently predicted in the (GaN) 1−x (ZnO) x alloy arising from its non-isovalent nature [6]. SRO has an important role in determining the atomic, electronic and vibrational properties.…”

Section: Introductionmentioning

confidence: 99%

“…The problem is partly alleviated by the SQS approach [6,21,22]. Another idea is to use a bond-length-dependent transferable force constant [18,1], where the bond stiffness is predicted from the bond length and the chemical identity of the bond.…”

Section: Introductionmentioning

confidence: 99%

“…In Ref. [6] the (GaN) 1−x (ZnO) x alloy is efficiently represented by a SRO-modified version of the Special Quasirandom Structure (SQS) [7] approach. This approach, denoted SQoS for special quasiordered structure, "mimics" the statistical correlations of the short-range ordered alloys.…”

Section: Introductionmentioning

confidence: 99%

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Application of the bond valence method in the non-isovalent semiconductor alloy (GaN)_1−x(ZnO)_x

Liu¹

2016

Modelling Simul. Mater. Sci. Eng.

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Abstract. This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN) 1−x (ZnO)x. Particular attention is paid to the role of short-range order (SRO). The theoretical standing of BVM is examined by density-functional theory (DFT) calculations. Combining BVM with Monte-Carlo simulations and a DFT-based cluster expansion model, bond-length distributions and bond-angle variations are predicted.The connection between bond valence and bond stiffness is also discussed. Finally BVM is extended to the modelling of an interatomic potential.

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Insight into Pyroelectricity and Phase Transitions in Ferroelectrics from Nonequilibrium Approach: The Case of PbTiO₃

Lynch

Meng

Ponomareva

2022

Advcd Theory and Sims

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Computational methodology is proposed to simulate time dependent temperature variations via thermostat approach. The methodology is applied to study pyroelectricity under nonequilibrium conditions in prototypical ferroelectric PbTiO 3 . It is found that at room temperature the nonequilibrium effects in pyroelectricity begin manifesting above 1.0 THz and originate from the overlap with the intrinsic soft mode frequency. Therefore, the proposed computational methodology can be used to predict equilibrium pyroelectric response by choosing a frequency of temperature variation below the intrinsic polar mode frequencies for the material. Probing the dynamics of ferroelectric phase transition with the proposed methodology revealed that it takes about a nanosecond for the computational supercell to undergo phase transition. It is concluded that computational techniques capable of simulating picoseconds can be used to compute pyroelectric response from nonequilibrium dynamical approach while those that can reach nanoseconds are suitable for simulating phase transitions in ferroelectrics.

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First-principles study of pyroelectricity in GaN and ZnO

Cited by 43 publications

References 26 publications

Highly-stable and low-state-density Al2O3/GaN interfaces using epitaxial n-GaN layers grown on free-standing GaN substrates

Highly-stable and low-state-density Al2O3/GaN interfaces using epitaxial n-GaN layers grown on free-standing GaN substrates

Application of the bond valence method in the non-isovalent semiconductor alloy (GaN)_1−x(ZnO)_x

Insight into Pyroelectricity and Phase Transitions in Ferroelectrics from Nonequilibrium Approach: The Case of PbTiO₃

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First-principles study of pyroelectricity in GaN and ZnO

Cited by 43 publications

References 26 publications

Highly-stable and low-state-density Al2O3/GaN interfaces using epitaxial n-GaN layers grown on free-standing GaN substrates

Highly-stable and low-state-density Al2O3/GaN interfaces using epitaxial n-GaN layers grown on free-standing GaN substrates

Application of the bond valence method in the non-isovalent semiconductor alloy (GaN)1−x(ZnO)x

Insight into Pyroelectricity and Phase Transitions in Ferroelectrics from Nonequilibrium Approach: The Case of PbTiO3

Contact Info

Product

Resources

About

Application of the bond valence method in the non-isovalent semiconductor alloy (GaN)_1−x(ZnO)_x

Insight into Pyroelectricity and Phase Transitions in Ferroelectrics from Nonequilibrium Approach: The Case of PbTiO₃