Comparative analysis of strain engineering on the electronic properties of homogenous and heterostructure bilayers of MoX2 (X = S, Se, Te)

Palepu, Joshna; Anand, Pranav; Parshi, Pradyumna; Jain, Vishesh; Tiwari, Aditya; Bhattacharya, Sandip; Chakraborty, Sudipta; Kanungo, Sayan

doi:10.1016/j.micrna.2022.207334

Cited by 15 publications

(2 citation statements)

References 55 publications

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“…The energy-mesh cutoff is taken as 125 Hartree, which is 1.25 times the highest default energy-mesh cutoff value (~100 Hartree) to ensure a proper trade-off between the reliability of the calculation and the overall computational cost. Moreover, the energy-mesh cutoff in the range of 100-200 Hartree in the LCAO basis set of ATK has also been reported previously in the literature [18,[28][29][30].…”

Section: Simulation Frameworksupporting

confidence: 60%

Comparative Analysis of LiMPO4 (M = Fe, Co, Cr, Mn, V) as Cathode Materials for Lithium-Ion Battery Applications—A First-Principle-Based Theoretical Approach

et al. 2022

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The rapidly increasing demand for energy storage has been consistently driving the exploration of different materials for Li-ion batteries, where the olivine lithium-metal phosphates (LiMPO4) are considered one of the most potential candidates for cathode-electrode design. In this context, the work presents an extensive comparative theoretical study of the electrochemical and electrical properties of iron (Fe)-, cobalt (Co)-, manganese (Mn)-, chromium (Cr)-, and vanadium (V)-based LiMPO4 materials for cathode design in lithium (Li)-ion battery applications, using the density-functional-theory (DFT)-based first-principle-calculation approach. The work emphasized different material and performance aspects of the cathode design, including the cohesive energy of the material, Li-intercalation energy in olivine structure, and intrinsic diffusion coefficient across the Li channel, as well as equilibrium potential and open-circuit potential at different charge-states of Li-ion batteries. The results indicate the specification of the metal atom significantly influences the Li diffusion across the olivine structure and the overall energetics of different LiMPO4. In this context, a clear correlation between the structural and electrochemical properties has been demonstrated in different LiMPO4. The key findings offer significant theoretical and design-level insight for estimating the performance of studied LiMPO4-based Li-ion batteries while interfacing with different application areas.

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Section: Simulation Frameworksupporting

confidence: 60%

Comparative Analysis of LiMPO4 (M = Fe, Co, Cr, Mn, V) as Cathode Materials for Lithium-Ion Battery Applications—A First-Principle-Based Theoretical Approach

et al. 2022

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“…It is well-known that in-plane strain is one of the most common and effective methods to optimize the electronic structure of 2D layered materials, and it is inevitable in 2D/2D vdW heterojunctions. [69][70][71] For the 2D/2D BlueP/g-SnS heterostructure, the type-I band alignment and its band edge positions are not suitable for photocatalytic water splitting. Therefore, it is feasible and meaningful to investigate whether biaxial strains could induce novel electronic properties and enhance the photocatalytic performance of the BlueP/g-SnS heterobilayer.…”

Section: Strain Effectsmentioning

confidence: 99%

Strain-induced excellent photocatalytic performance in Z-scheme BlueP/γ-SnS heterostructures for water splitting

Li,

Wang,

Huang

et al. 2024

Phys. Chem. Chem. Phys.

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Tunable lattice thermal conductivity of 2D MoSe2 via biaxial strain: a comparative study between the monolayer and bilayer

Li,

Yang,

Yang

2024

Appl. Phys. A

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Comparative analysis of strain engineering on the electronic properties of homogenous and heterostructure bilayers of MoX2 (X = S, Se, Te)

Cited by 15 publications

References 55 publications

Comparative Analysis of LiMPO4 (M = Fe, Co, Cr, Mn, V) as Cathode Materials for Lithium-Ion Battery Applications—A First-Principle-Based Theoretical Approach

Comparative Analysis of LiMPO4 (M = Fe, Co, Cr, Mn, V) as Cathode Materials for Lithium-Ion Battery Applications—A First-Principle-Based Theoretical Approach

Strain-induced excellent photocatalytic performance in Z-scheme BlueP/γ-SnS heterostructures for water splitting

Tunable lattice thermal conductivity of 2D MoSe2 via biaxial strain: a comparative study between the monolayer and bilayer

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