Atomic structure model for Ga1−<i>x</i>In<i>x</i>As solid solution

Fukui, Takashi

doi:10.1063/1.335254

Cited by 50 publications

(2 citation statements)

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“…Notably, for the case of Mo (1– x ) W x S 2 , the total bond length is unchanged as the lattice parameter follows the Vegrad’s law, 42 such that ∑Δ d ij = 0, whereas , where Δ d W–S and Δ d Mo–S are the variations of W–S and Mo–S bond lengths. 43−45 However, the variation of bond length in the alloys would lead to the distortion energy. Moreover, the distortion energy can be related with the composition in the intralayer, that is, U dis = Ω· x (1 – x ), where Ω is the constant.…”

Section: Principlementioning

confidence: 99%

“…Notably, for the case of Mo (1– x ) W x S 2 , the total bond length is unchanged as the lattice parameter follows the Vegrad’s law, such that ∑Δ d ij = 0, whereas , where Δ d W–S and Δ d Mo–S are the variations of W–S and Mo–S bond lengths. − However, the variation of bond length in the alloys would lead to the distortion energy. Moreover, the distortion energy can be related with the composition in the intralayer, that is, U dis = Ω· x (1 – x ), where Ω is the constant. − In addition, the interlayer interaction in Mo (1– x ) W x S 2 contains the Coulomb electrostatic energy, U coul , short-range exchange repulsive potential, U rep , and dipole–dipole vdW dispersive interactions, U vdW ( t denotes the interlayer distance of S–S).…”

Section: Principlementioning

confidence: 99%

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Thickness-Dependent Semiconductor-to-Metal Transition in Molybdenum Tungsten Disulfide Alloy under Hydrostatic Pressure

Dong

Ouyang

2019

ACS Omega

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Layered two-dimensional transition-metal dichalcogenide (TMD) alloys with strong intralayer ionic-covalent bonds and weak interlayer van der Waals bonds have been extensively studied in recent years owing to their tunable electronic and optoelectronic properties. However, the relationship among atomic bond identities, band offset, and related semiconductor-to-metal transition in ternary alloys of TMDs with different thicknesses under hydrostatic pressure at the atomic level remains largely unexplored, despite the fact that it plays an important role in the functionality of TMD-based devices. In this work, we investigate the thickness-dependent band offset and semiconductor-to-metal transition in Mo (1– x ) W x S 2 with different thicknesses under hydrostatic pressure based on the atomic-bond-relaxation correlation mechanism. It was found that the compression ratio in the out-of-plane direction is significantly higher than that of in-plane, and the band shift and semiconductor-to-metal transition are significantly modulated by the hydrostatic pressure, number of layers, and composition. The theoretical predictions are consistent with the experimental observations and calculations, suggesting that our approach can be suitable for other layered TMDs.

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Section: Principlementioning

confidence: 99%

Section: Principlementioning

confidence: 99%

Thickness-Dependent Semiconductor-to-Metal Transition in Molybdenum Tungsten Disulfide Alloy under Hydrostatic Pressure

Dong

Ouyang

2019

ACS Omega

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Structure and Electronic Properties and Phase Stabilities of the Cd_1−xZn_xS Solid Solution in the Range of 0≤x≤1

Dai

Guo

et al. 2011

ChemPhysChem

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As an excellent bandgap-engineering material, the Cd(1-x)Zn(x)S solid solution, is found to be an efficient visible light response photocatalyst for water splitting, but few theoretical studies have been performed on it. A better characterization of the composition dependence of the physical and optical properties of this material and a thorough understanding of the bandgap-variation mechanism are necessary to optimize the design of high-efficience photocatalysts. In order to get an insight into these problems, we systematically investigated the crystal structure, the phase stability, and the electronic structures of the Cd(1-x)Zn(x)S solid solution by means of density functional theory calculations. The most energetically favorable arrangement of the Cd, Zn, S atoms and the structural disorder of the solid solution are revealed. The phase diagram of the Cd(1-x)Zn(x)S solid solution is calculated based on regular-solution model and compared with the experimental data. This is the first report on the calculated phase diagram of this solid solution, and can give guidance for the experimental synthesis of this material. Furthermore, the variation of the electronic structures versus x and its mechanism are elaborated in detail, and the experimental bandgap as a function of x is well predicted. Our findings provide important insights into the experimentally observed structural and electronic properties, and can give theoretical guidelines for the further design of the Cd(1-x)Zn(x)S solid solution.

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A pseudopotential approach to the disorder effects in III‐V ternary semiconductor alloys

T¹

1986

Physica Status Solidi (b)

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T. ITO: Pseudopotential Approach to the Disorder Effects in 111-V Ternary Alloys 493 phys. stat. sol. (b) 135, 493 (1986) Subject classification: 61.55 and 65.50; S7.15Disorder effects for bond lengths, lattice parameters, and mixing enthalpies in 111-V ternary semiconductor alloys are investigated using a pseudopotential perturbation treatment. The calculated results are improved by taking into account both, chemical and structural disorder effects. A bimodal distribution of anion-cation bond lengths, lattice parameter congruence with Vegard's law, and a mixing enthalpy in reasonable agreement with experimental results are obtained.Mit der Pseudopotentialmethode werden Fehlordnungseffekte fur die Bindungslangen, Gitterparameter und Losungswarmen ternarer 111-V-Halbleiterlegierungen untersucht. Die berechneten Werte merden durch Berucksichtigung sowohl chemischer als auch struktureller Fehlordnungseffekte verbessert. Eine bimodale Verteilung fur die Anion-Kation-Bindungslangen, Gitterparameteriibereinstimmung mit dem Vegardgesetz und eine Losungswarme in guter Ubereinstimmung mit experimentellen Daten werden erhalten. 3-1,Morinosato Wakamiya, Atsugi-shi, Kanagawa 243-01, Japan. 32 physica (b) 135/2

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Atomic structure model for Ga1−xInxAs solid solution

Cited by 50 publications

References 8 publications

Thickness-Dependent Semiconductor-to-Metal Transition in Molybdenum Tungsten Disulfide Alloy under Hydrostatic Pressure

Thickness-Dependent Semiconductor-to-Metal Transition in Molybdenum Tungsten Disulfide Alloy under Hydrostatic Pressure

Structure and Electronic Properties and Phase Stabilities of the Cd_1−xZn_xS Solid Solution in the Range of 0≤x≤1

A pseudopotential approach to the disorder effects in III‐V ternary semiconductor alloys

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Atomic structure model for Ga1−xInxAs solid solution

Cited by 50 publications

References 8 publications

Thickness-Dependent Semiconductor-to-Metal Transition in Molybdenum Tungsten Disulfide Alloy under Hydrostatic Pressure

Thickness-Dependent Semiconductor-to-Metal Transition in Molybdenum Tungsten Disulfide Alloy under Hydrostatic Pressure

Structure and Electronic Properties and Phase Stabilities of the Cd1−xZnxS Solid Solution in the Range of 0≤x≤1

A pseudopotential approach to the disorder effects in III‐V ternary semiconductor alloys

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Structure and Electronic Properties and Phase Stabilities of the Cd_1−xZn_xS Solid Solution in the Range of 0≤x≤1