Ab Initio Study on Stability, Electronic and Optical Properties of Monolayer Mo1−xWxSe2 Alloys

Afrid, Sheikh Mohd. Ta-Seen; Utsha, Swagata Goswami; Zubair, Ahmed

doi:10.1109/edkcon56221.2022.10032865

Cited by 10 publications

(27 citation statements)

References 23 publications

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“…We calculated the electronic band structures for pristine MoSe 2 and WSe 2 , and obtained the direct band gap values of 1.532 eV and 1.689 eV, respectively. These results were consistent with the previous report [44,51] We obtained a direct band gap for every composition in the Mo 1−x W x Se 2 alloys and their conduction band minima and valence band maxima remained at the K-point of the Brillouin zone [44]. Our study revealed that the band gap could be varied between 1.532eV (λ = 809 nm) to 1.689 eV (λ = 738 nm) by alloying, which agreed well with the previous reported values [45].…”

Section: Band Gap Modification By Alloyingsupporting

confidence: 94%

“…The Mo-Se and W-Se bond lengths in monolayer pristine MoSe 2 , and WSe 2 were 2.537Å, and 2.478Å, respectively, which agreed well with the previously reported values [44,51]. Different views of pristine MoSe 2 supercell structures are shown in figures 1(a)-(c).…”

Section: Effect Of Alloying On Geometrical Structuressupporting

confidence: 90%

“…By substituting all the Mo atoms with W atoms in the alloyed structure of Mo 1−x W x Se 2 , we generated a pristine WSe 2 supercell. All the supercells were relaxed until the total energy and the force convergence thresholds reached 1.36×10 −4 eV and 10 −3 eV Å −1 , respectively [44]. (4 × 4 × 1) Monkhorst-Packk-grid was used for the self-consistent field (SCF) calculations, while (8 × 8× 2) k-grid was utilized for the non-self-consistent field (NSCF) calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Here, τ is the relaxation time which was considered 1.9×10 −13 sec for our calculations [44,47]. We investigated atomic orbital contributions for valence and conduction bands.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Our previous study named 'A First-Principles Study on Stability, Electronic and Optical Properties of Monolayer Mo 1-x W x Se 2 Alloy' has been published [44]. In that work, we performed direct band gap modulation, physical properties, Bader charge, orbital contribution, mobility, effective mass, energetic and dynamic stability analysis.…”

Section: Introductionmentioning

confidence: 99%

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First-principles study on tunable optoelectronic properties of monolayer Mo_1−xW_xSe₂ alloys and defect engineered electronic properties of Mo_1−xW_xSe₂ alloys

Afrid,

Utsha,

Zubair

2023

Phys. Scr.

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When two lattice-matched nanoparticles with different band gaps, namely MoSe2 and WSe2, are alloyed to construct a ternary compound, the resulting mixture exhibits interesting changes in dynamic stability, electronic, and optoelectronic features. Subsequently, by introducing single Se vacancy in Mo1−xWxSe2 alloys, dynamic stability and electronic properties of the alloys are modulated. In this work, we conducted first-principles calculations based on density-functional theory (DFT) to evaluate the tunable stability and physical properties of two dimensional monolayerMo1−xWxSe2 and defective Mo1−xWxSe2 for different alloy compositions. Our investigation discloses that the direct band gap in these alloys could be modulatedwith nonlinear dependency on composition. On the other hand, band gap reduced significantly for every composition in defective Mo1−xWxSe2 alloy and chalcogen vacancies induced non-zero density of states (DOS) within the band gap. These defects change the structure of the valence and conduction band and therefore the significant increase in effective mass which results in a reduction in mobility. The other electronic parameters were gradually tuned by varying composition in pure and defected alloys including DOS, charge densities, charge accumulation, mobility, and effective mass.Pure and defective Mo1−xWxSe2 alloys were energetically and dynamically stable. Furthermore, the high optical absorption of the alloys can be utilized in optoelectronic devices. The findings of this work revealed the tunability of the physical properties of Mo1−xWxSe2 and defective Mo1−xWxSe2 by alloying and will be beneficial to design nanoscale electronic and optoelectronic devices with enhanced performance.

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Section: Band Gap Modification By Alloyingsupporting

confidence: 94%

Section: Effect Of Alloying On Geometrical Structuressupporting

confidence: 90%

Section: Computational Detailsmentioning

confidence: 99%

“…Here, τ is the relaxation time which was considered 1.9×10 −13 sec for our calculations [44,47]. We investigated atomic orbital contributions for valence and conduction bands.…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

First-principles study on tunable optoelectronic properties of monolayer Mo_1−xW_xSe₂ alloys and defect engineered electronic properties of Mo_1−xW_xSe₂ alloys

Afrid,

Utsha,

Zubair

2023

Phys. Scr.

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First-principles calculations on monolayer WX₂ (X = S, Se) as an effective drug delivery carrier for anti-tuberculosis drugs

Mahmud,

Yashir,

Zubair

2024

Nanoscale Adv.

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Impact of Vacancies in Monolayer $1\mathrm{T}-\text{TiTe}_{2}$ for Optoelectronic and Spintronic Applications: A First-Principles Study

Afrid

Asaduzzaman

2023

2023 International Conference on Electrical, Computer and Communication Engineering (ECCE)

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Ab Initio Study on Stability, Electronic and Optical Properties of Monolayer Mo_1−xW_xSe₂ Alloys

Cited by 10 publications

References 23 publications

First-principles study on tunable optoelectronic properties of monolayer Mo_1−xW_xSe₂ alloys and defect engineered electronic properties of Mo_1−xW_xSe₂ alloys

First-principles study on tunable optoelectronic properties of monolayer Mo_1−xW_xSe₂ alloys and defect engineered electronic properties of Mo_1−xW_xSe₂ alloys

First-principles calculations on monolayer WX₂ (X = S, Se) as an effective drug delivery carrier for anti-tuberculosis drugs

Impact of Vacancies in Monolayer $1\mathrm{T}-\text{TiTe}_{2}$ for Optoelectronic and Spintronic Applications: A First-Principles Study

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Ab Initio Study on Stability, Electronic and Optical Properties of Monolayer Mo1−xWxSe2 Alloys

Cited by 10 publications

References 23 publications

First-principles study on tunable optoelectronic properties of monolayer Mo1−xWxSe2 alloys and defect engineered electronic properties of Mo1−xWxSe2 alloys

First-principles study on tunable optoelectronic properties of monolayer Mo1−xWxSe2 alloys and defect engineered electronic properties of Mo1−xWxSe2 alloys

First-principles calculations on monolayer WX2 (X = S, Se) as an effective drug delivery carrier for anti-tuberculosis drugs

Impact of Vacancies in Monolayer $1\mathrm{T}-\text{TiTe}_{2}$ for Optoelectronic and Spintronic Applications: A First-Principles Study

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Product

Resources

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Ab Initio Study on Stability, Electronic and Optical Properties of Monolayer Mo_1−xW_xSe₂ Alloys

First-principles study on tunable optoelectronic properties of monolayer Mo_1−xW_xSe₂ alloys and defect engineered electronic properties of Mo_1−xW_xSe₂ alloys

First-principles study on tunable optoelectronic properties of monolayer Mo_1−xW_xSe₂ alloys and defect engineered electronic properties of Mo_1−xW_xSe₂ alloys

First-principles calculations on monolayer WX₂ (X = S, Se) as an effective drug delivery carrier for anti-tuberculosis drugs