On the doping of the Ga12As12 cluster with groups p and d atomic impurities

Rodríguez-Jiménez, José Aarón; Aguilera‐Granja, F.; Robles, Juvencio; Vega, A.

doi:10.1007/s00214-021-02846-6

Cited by 4 publications

(4 citation statements)

References 66 publications

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“…An important DFT calculations review of group IV and III-V honeycomb structures is reported by S ¸ahin et al [4], and other deformed octagon-hexagon-square structures of IV and V elements and III-V compounds is reported by T. Gorkan et al [12]. Finally, some other configurations as GaAs/BN heterostructures [13], GaAs/SiH van der Waals type-II heterostructure [14], graphene/GaAs heterostructure [15], as well as GaAs clusters [16,17] has been recently reported in the literature. So, the 2D GaAs is an interesting, and novel system for several applications as clearly stated in the previous paragraph, that deserves to be investigated in this paper using the density functional theory (DFT), computing band structure, density of states as well as the imaginary part of the dielectric.…”

Section: Introductionmentioning

confidence: 98%

Electronic structure and imaginary dielectric function for 2D GaAs doped with Si amphoteric impurities: A DFT study

et al. 2023

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Without a doubt, the impact of the discovery of 2D systems such as graphene has led to both theoretical and experimental investigations of a large number of materials such as Silicene, Borene, Arsenene, Phosphorene, just to mention some of the most emblematic ones, but other materials and its heterostructures are also of interest. From this point of view, in this work we present the band structure, density of states as well as the imaginary part of the dielectric function of a 2D GaAs system, by means of a density functional theory implementation. The aim of this study is to investigate the basic physical properties for a freestanding 2D GaAs sheet, as well as the effect of Si substitutional atoms, since it has an amphoteric nature in the GaAs, which means that depending on which atom is substituted, this can be an n- or p-type impurity atom. We report, as expected, that the levels do indeed appear near the conduction band (or valence) if the impurity is n-type (or p-type), respectively. Also the density of states due to the impurity is modified as well as the imaginary part of the dielectric function

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Section: Introductionmentioning

confidence: 98%

Electronic structure and imaginary dielectric function for 2D GaAs doped with Si amphoteric impurities: A DFT study

et al. 2023

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“…Nano-scaled systems have drawn enormous attention from scientific community in order to develop new materials for the rapid advances in technology [1][2][3][4]. In this regard, the successful exfoliation of graphene has stimulated extensive investigations in the field of twodimensional (2D) materials.…”

Section: Introductionmentioning

confidence: 99%

“…Nano-scale systems have drawn enormous attention from the scientic community in order to develop new materials for rapid advances in technology. [1][2][3][4] In this regard, the successful exfoliation of graphene has stimulated extensive investigations in the eld of two-dimensional (2D) materials. In particular, graphene holds exclusive properties including high carrier mobility, high thermal conductivity, excellent mechanical strength, high surface/volume ratio, 97.2% transparency, and single molecule adsorption.…”

Section: Introductionmentioning

confidence: 99%

Controlling the electronic and magnetic properties of the GeAs monolayer by generating Ge vacancies and doping with transition-metal atoms

Hoat,

Ponce-Pérez,

et al. 2024

Nanoscale Adv.

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“…The structural, electronic and magnetic properties are explored through size, while we control magnetism. In the present study, the characteristics are addressed by the substitution of In in place of Ga [16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Evaluation of In Doped GaAs Alloys to Optimize Electronic, Thermoelectric and Mechanical Properties

Alhodaib

2022

Materials

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The electronic, mechanical and transport properties of the In substitution in GaAs are investigated by the TB-mBJ potential, BoltzTraP code and Charpin tensor matrix analysis using Wien2k code. The formation energies of the alloys Ga1−xInxAs (x = 0.0, 0.25, 0.50, 0.75 and 1.0) confirm that they are thermodynamically favorable. The directional symmetry changes when increasing the In concentration and reduces the bandgap from 1.55 eV (GaAs) to 0.57 eV (InAs), as well as reducing the electrical conductivity and increasing the Seebeck coefficient. The thermoelectric performance is depicted by the power factor without including lattice vibration. The elastic properties’ analysis shows mechanical stability, and elastic moduli decrease with an increasing In in GaAs, which converts the brittle nature to ductile. The Debye temperature, hardness and thermal conductivity decrease, thus, increasing their importance for device fabrications.

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On the doping of the Ga12As12 cluster with groups p and d atomic impurities

Cited by 4 publications

References 66 publications

Electronic structure and imaginary dielectric function for 2D GaAs doped with Si amphoteric impurities: A DFT study

Electronic structure and imaginary dielectric function for 2D GaAs doped with Si amphoteric impurities: A DFT study

Controlling the electronic and magnetic properties of the GeAs monolayer by generating Ge vacancies and doping with transition-metal atoms

Evaluation of In Doped GaAs Alloys to Optimize Electronic, Thermoelectric and Mechanical Properties

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