Theoretical study on the electronic and optical properties of bulk and surface (001) In x Ga 1-x As

Liu, XueFei; Ding, Zhao; Luo, Zhijun; Zhou, Xun; Wei, Jiemin; Wang, Yi; Guo, Xiang; Lang, QiZhi

doi:10.1016/j.physb.2018.01.059

Cited by 8 publications

(3 citation statements)

References 32 publications

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“…where ε 1 and ε 2 are real and imaginary parts of the dielectric function, respectively, and n and k are refractive index and extinction coefficient, respectively. In x Ga 1−x N alloys are direct bandgap semiconductor materials, therefore, the dielectric function and absorption parameter α(ω) can be derived using the definition of the direct transition probability and the Kramers-Kronig relationship [42][43][44].…”

Section: Optical Propertiesmentioning

confidence: 99%

The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

et al. 2020

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In this paper, the structure and photoelectric characteristics of zincblende InxGa1−xN alloys are systematically calculated and analyzed based on the density functional theory, including the lattice constant, band structure, distribution of electronic states, dielectric function, and absorption coefficient. The calculation results show that with the increase in x, the lattice constants and the supercell volume increase, whereas the bandgap tends to decrease, and InxGa1−xN alloys are direct band gap semiconductor materials. In addition, the imaginary part of the dielectric function and the absorption coefficient are found to redshift with the increase in indium composition, expanding the absorption range of visible light. By analyzing the lattice constants, polarization characteristics, and photoelectric properties of the InxGa1−xN systems, it is observed that zincblende InxGa1−xN can be used as an alternative material to replace the channel layer of wurtzite InxGa1−xN heterojunction high electron mobility transistor (HEMT) devices to achieve the manufacture of HEMT devices with higher power and higher frequency. In addition, it also provides a theoretical reference for the practical application of InxGa1−xN systems in optoelectronic devices.

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Section: Optical Propertiesmentioning

confidence: 99%

The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

et al. 2020

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“…Unfortunately, graphene's band gap is zero, restricting its application in optoelectronic devices. Although absorption or doping can modify the band gap of graphene, the price also has an impact on other physical properties of graphene [3,4]. Given the limitations of graphene, researchers have begun to do substantial research on graphene-like two-dimensional materials.…”

Section: Introductionmentioning

confidence: 99%

Influence of mono‐ and bi‐vacancy doped alkaline‐earth metals on the optoelectronic properties of monolayer defective state MoTe₂: A first‐principles study

Dai,

Liu,

et al. 2024

Int J of Quantum Chemistry

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The effects of single‐vacancy and double‐vacancy doping with alkaline‐earth metals on the stability, electronic structure, charge transfer, and optical properties of molybdenum ditelluride in the monolayer defective state (MoTe2) have been investigated using first‐principles methods. It is found that the structure of the molybdenum ditelluride system is more stable after double Te vacancies, with direct band‐gap to indirect band‐gap transitions occurring in single Te vacancies and Mo vacancies, and semiconductor to quasi‐metal transitions occurring in double Mo vacancies. The binding energy in the defect state system of molybdenum ditelluride after vacancy defects is always negative, and the structure remains stable. In this paper, the most stable double Te vacancy state was selected for substitutional doping with alkaline‐earth metals, and the Be atoms were doped with the largest amount of morphology, and Ca atoms were doped with the most pronounced decrease in band gap value. The direct band‐gap semiconductor is maintained after doping with Be atoms. Doping with Mg, Sr and Ba changes the band‐gap from direct to indirect. The double Te defect state MoTe2 doped with Ca atoms has a tendency to transition to a quasi‐metal. Regarding photoelectric properties, the system is blue‐shifted on both the absorption and reflection peaks.

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“…[7]. Several other authors also studied InAs and have reported band gap, bands dispersion, and density of states [8][9][10][11]. The lattice dynamics properties such as electronic, dielectric and vibrational properties, of InAs and some other ZB alloys were reported by using norm-conserving pseudopotentials within the formulism of generalized gradient approximation (GGA) [12] however, the band gap reported was significantly underestimated.…”

Section: Introductionmentioning

confidence: 99%

First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs

Mahmood,

Bukhtiar,

Haroon

et al. 2019

Preprint

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The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials. The optimal lattice parameter, direct band gap, static dielectric constant, phonon frequencies and Born effective charges calculated by treating In-4d electrons as valence states are in satisfactory agreement with other reported theoretical and experimental findings. The calculated band gap is reasonably accurate and improved in comparison to other findings.

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Theoretical study on the electronic and optical properties of bulk and surface (001) In x Ga 1-x As

Cited by 8 publications

References 32 publications

The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

Influence of mono‐ and bi‐vacancy doped alkaline‐earth metals on the optoelectronic properties of monolayer defective state MoTe₂: A first‐principles study

First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs

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Theoretical study on the electronic and optical properties of bulk and surface (001) In x Ga 1-x As

Cited by 8 publications

References 32 publications

The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

Influence of mono‐ and bi‐vacancy doped alkaline‐earth metals on the optoelectronic properties of monolayer defective state MoTe2: A first‐principles study

First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs

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Influence of mono‐ and bi‐vacancy doped alkaline‐earth metals on the optoelectronic properties of monolayer defective state MoTe₂: A first‐principles study