Study of Electronic Properties of GaAs Semiconductor Using Density Functional Theory

Putra, Fikri Abdi; Purwandari, Endhah; Nugroho, Bintoro S.

doi:10.19184/cerimre.v4i2.28375

Cited by 3 publications

(2 citation statements)

References 10 publications

(13 reference statements)

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“…where|𝛹 𝑛 ⟩ represent the eigenfunctions of the quantum system in its n-th excited state, and 𝐸 𝑛 is the corresponding energy. The eigenvalues and eigenvectors of Equation 1 allow an access to all time independent ground state properties of the system [17]. If the external electromagnetic fields are not considered, then the Hamiltonian operator 𝛨 ̂is expressed as…”

Section: General Problem Of the Many-body Schrödinger Equationmentioning

confidence: 99%

Investigating the Structural, Electronic and Magnetic Properties of Single Vanadium Atom Doped Germanene Monolayer using Density Functional Theory (DFT)

S. L.,

J. A,

Shuaibu

et al. 2024

CERiMRE

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In this study, density functional theory (DFT) within generalized gradient approximation (GGA) as implemented in Quantum ESPRESSO package has been employed. The structural, electronic, and magnetic properties of single Vanadium atom (V)-doped germanene monolayer have been investigated. The doping is carried out in 2x2x1 supercell with 32 atoms which gives around 3.12% doping concentration. The results revealed that single V atom doped Germanene monolayer induced both ferromagnetic and antiferromagnetic behavior with total magnetic moment of about 0.77 μB and 1.95 μB respectively. Also the behavior of the pristine germanene remains unaffected by the single V doping. The stability of the doped system are investigated by calculating cohesive and binding energies. These results are in good agreement with many reported results in case of both graphene and silicene. It’s also suggested that, the single V-doped germanene monolayer can support the quantum anomalous Hall effect, which has significant potential for spintronic applications.Keyword: Density Functional Theory (DFT), Generalized Gradient Approximation (GGA), Structural, Electronic and Magnetic Properties, Doping, Germanene Monolayer

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Section: General Problem Of the Many-body Schrödinger Equationmentioning

confidence: 99%

Investigating the Structural, Electronic and Magnetic Properties of Single Vanadium Atom Doped Germanene Monolayer using Density Functional Theory (DFT)

S. L.,

J. A,

Shuaibu

et al. 2024

CERiMRE

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“…[22]. The electronic Properties of GaAs and GaP semiconductors have been studied with the first principles method [23, 24]. Liu et al have proposed high‐performance GaAs nanowire cathodes for photon‐enhanced thermionic emission solar converters [25].…”

Section: Introductionmentioning

confidence: 99%

Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes

Nikbakhtian

Movlarooy

2023

Int J of Quantum Chemistry

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The structural, stability and electronic properties of double-walled GaAs nanotubes (DWGaAsNTs) are investigated based on density functional theory (DFT) by considering Van der Waals corrections with the SIESTA code. The computations are done on the zigzag (7,0)@(m,0) and (6,0)@(m,0) with (m = 12 to 18) and the armchair (4,4) @(m,m) and (5,5)@(m,m) DWGaAsNTs with (m = 7 to 14). The calculated binding and formation energies revealed that the armchair and zigzag DWGaAsNTs with differential chirality of 5, (m,m)@(m + 5,m + 5) and 8, (m,0)@(m + 8,0) and inter-layer space of roughly 5.4 and 4.9 Å are the most favorable DWGaAsNTs, respectively. All armchair and zigzag DWGaAsNTs are direct bandgap semiconductors according to the electronic band structure. Furthermore, it is found that with increasing the spaces between walls and diameters of the tubes, the value of the band gap increases, and the changing trend is almost constant at greater distances between walls. Also, the double-walled GaAs nanotubes have a narrower bandgap than single-walled nanotubes. The implications of this research can certainly be useful in future empirical studies.

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Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory

Adewale,

Yahaya,

Agbolade

et al. 2024

Chemical Physics Impact

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Study of Electronic Properties of GaAs Semiconductor Using Density Functional Theory

Cited by 3 publications

References 10 publications

Investigating the Structural, Electronic and Magnetic Properties of Single Vanadium Atom Doped Germanene Monolayer using Density Functional Theory (DFT)

Investigating the Structural, Electronic and Magnetic Properties of Single Vanadium Atom Doped Germanene Monolayer using Density Functional Theory (DFT)

Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes

Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory

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