First-principles calculations on CuInSe<sub>2</sub>/AlP heterostructures

Jiang, Pingping; Record, Marie‐Christine; Boulet, Pascal

doi:10.1039/d0tc00131g

Cited by 9 publications

(11 citation statements)

References 39 publications

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“…By applying boundary conditions, the local total (H), kinetic (G), and potential (V) energy density can be obtained by integrating over each atomic basin. For more details about the QTAIM method refer to our previous works [60,61].…”

Section: Computational Detailsmentioning

confidence: 99%

“…where ∆E WX 2 VBM,C and ∆E MoX 2 VBM,C are the energy gaps between core levels, i.e., X/X'-1s, and VBMs of bulk WX 2 and MoX' 2 , respectively, and ∆E C,C is the binding energy difference between X-1s and X'-1s in WX 2 /MoX 2 [61,65]. As plotted in Figure 8b, except for N • 8, the WX 2 /MoX 2 belong to type II ("cliff-like") band offsets with opposite signs of VBOs and CBOs.…”

Section: Stability Electronic and Optical Propertiesmentioning

confidence: 99%

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Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

2020

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Two-dimensional MX2 (M = Mo, W; X = S, Se, Te) homo- and heterostructures have attracted extensive attention in electronics and optoelectronics due to their unique structures and properties. In this work, the layer-dependent electronic and optical properties have been studied by varying layer thickness and stacking order. Based on the quantum theory of atoms in molecules, topological analyses on interatomic interactions of layered MX2 and WX2/MoX2, including bond degree (BD), bond length (BL), and bond angle (BA), have been detailed to probe structure-property relationships. Results show that M-X and X-X bonds are strengthened and weakened in layered MX2 compared to the counterparts in bulks. X-X and M-Se/Te are weakened at compressive strain while strengthened at tensile strain and are more responsive to the former than the latter. Discordant BD variation of individual parts of WX2/MoX2 accounts for exclusively distributed electrons and holes, yielding type-II band offsets. X-X BL correlates positively to binding energy (Eb), while X-X BA correlates negatively to lattice mismatch (lm). The resulting interlayer distance limitation evidences constraint-free lattice of vdW structure. Finally, the connection between microscopic interatomic interaction and macroscopic electromagnetic behavior has been quantified firstly by a cubic equation relating to weighted BD summation and static dielectric constant.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Stability Electronic and Optical Propertiesmentioning

confidence: 99%

Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

2020

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“…are the energy differences between core levels (X/X'-1s) and VBMs in bulk GaX and InX, respectively, and ∆E C,C is the binding energy difference between X-1s and X'-1s at the interfaces [41,58]. As plotted in Figure 7a, N band offsets, sharing the same negative signs for VBOs and CBOs.…”

Section: Stability and Electronic Propertymentioning

confidence: 93%

“…The local total (H), kinetic (G) and potential (V) energy densities, as functionals of electron density, can be determined by integrating over the surface of each basin [31]. For more details about the QTAIM method applications refer to our previous works [40,41]. Table 1.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The consistency between DOS and band alignments could help to assess the electronic competence for individual heterostructure. are the energy differences between core levels (X/X'-1s) and VBMs in bulk GaX and InX, respectively, and ∆ , ′ is the binding energy difference between X-1s and X'-1s at the interfaces [41,58]. As plotted in Figure 7a, N°1, N°3 -4 and N°7 -8 heterostructures belong to type II ("cliff-like") band offsets, where their VBOs and CBOs have opposite signs.…”

Section: Stability and Electronic Propertymentioning

confidence: 99%

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Structure-Property Relationships of 2D Ga/In Chalcogenides

2020

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Two-dimensional MX (M = Ga, In; X = S, Se, Te) homo- and heterostructures are of interest in electronics and optoelectronics. Structural, electronic and optical properties of bulk and layered MX and GaX/InX heterostructures have been investigated comprehensively using density functional theory (DFT) calculations. Based on the quantum theory of atoms in molecules, topological analyses of bond degree (BD), bond length (BL) and bond angle (BA) have been detailed for interpreting interatomic interactions, hence the structure–property relationship. The X–X BD correlates linearly with the ratio of local potential and kinetic energy, and decreases as X goes from S to Te. For van der Waals (vdW) homo- and heterostructures of GaX and InX, a cubic relationship between microscopic interatomic interaction and macroscopic electromagnetic behavior has been established firstly relating to weighted absolute BD summation and static dielectric constant. A decisive role of vdW interaction in layer-dependent properties has been identified. The GaX/InX heterostructures have bandgaps in the range 0.23–1.49 eV, absorption coefficients over 10−5 cm−1 and maximum conversion efficiency over 27%. Under strain, discordant BD evolutions are responsible for the exclusively distributed electrons and holes in sublayers of GaX/InX. Meanwhile, the interlayer BA adjustment with lattice mismatch explains the constraint-free lattice of the vdW heterostructure.

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Unlocking the electronic, optical and transport properties of semiconductor coupled quantum dots using first principles methods

Chakraborty

Das

Dasgupta

2023

Int J of Quantum Chemistry

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Semiconductor coupled quantum dots provide a unique opportunity for tuning band gaps by tailoring band offsets, making them ideal for photovoltaic and other applications. Here, we have studied stability, trends in the band gap, band offsets, and optical properties for a series of coupled quantum dots comprised of II–VI semiconductors using a hybrid functional method. We have shown how the quantum confinement and interfacial strain considerably affect the band gap and band offsets for these heterostructures at the nanoscale. We show that the trend in band offsets obtained from our first‐principles electronic structure calculations agrees with that obtained from the method of average electrostatic potential. It is found that a common anion rule for band offset is followed for these heterostructures at the nanoscale. Further, the calculated optical absorption spectra for these coupled quantum dots reveal that absorption peaks lie in the ultra‐violet (UV) region, whereas absorption edges are in the visible region. In addition to electronic and optical properties, we have also explored transport properties for two representative coupled quantum dots, either having common cations or common anions, which revealed asymmetric nature in current–voltage characteristics. Therefore, these semiconductor coupled quantum dots may be useful for photovoltaic, light‐emitting diode, and optoelectronic devices.

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First-principles calculations on CuInSe₂/AlP heterostructures

Abstract: Heterostructures based on a CuInSe2 absorber with an AlP buffer have a 12 meV conduction band offset and achieved 27.39% of conversion efficiency.

Cited by 9 publications

References 39 publications

Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

Structure-Property Relationships of 2D Ga/In Chalcogenides

Unlocking the electronic, optical and transport properties of semiconductor coupled quantum dots using first principles methods

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First-principles calculations on CuInSe2/AlP heterostructures

Abstract: Heterostructures based on a CuInSe2 absorber with an AlP buffer have a 12 meV conduction band offset and achieved 27.39% of conversion efficiency.

Cited by 9 publications

References 39 publications

Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

Structure-Property Relationships of 2D Ga/In Chalcogenides

Unlocking the electronic, optical and transport properties of semiconductor coupled quantum dots using first principles methods

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Product

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First-principles calculations on CuInSe₂/AlP heterostructures