Halogenation of SiGe monolayers: robust changes in electronic and thermal transport

Sharma, Vaishali; Kagdada, Hardik L.; Jha, Prafulla K.; Śpiewak, Piotr; Kurzydłowski, Krzysztof J.

doi:10.1039/c9cp03822a

Cited by 16 publications

(13 citation statements)

References 52 publications

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“…The electrical conductivity relies on the relaxation time, which is constant under the solution of the Boltzmann transport equation and therefore, deformation potential theory has been employed to obtain the relaxation time of charge carriers separately. 68–71 Deformation potential theory appends the calculation of charge carrier mobility using the following expression which is widely utilized to derive the relaxation time 68–74 where C 2D is the two-dimensional elastic constants derived from the second-order derivative of the total energy as a function of applied strain, and m * is the effective mass of the charge carrier obtained from the band structure along the x and z -directions. E 1 is the deformation potential constants defined from the slope of the band edges with respect to the applied strain.…”

Section: Resultsmentioning

confidence: 99%

Section: Thermoelectric Propertiesmentioning

confidence: 99%

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Mobility driven thermoelectric and optical properties of two-dimensional halide-based hybrid perovskites: impact of organic cation rotation

Kagdada

Gupta

Sahoo

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Mobility driven thermoelectric and optical properties of two-dimensional halide-based hybrid perovskites: impact of organic cation rotation

Kagdada

Gupta

Sahoo

et al. 2022

Phys. Chem. Chem. Phys.

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“…The carrier relaxation times (τ) as a function of strain were computed from first principles calculations using the relation , where μ, m *, and e are the carrier mobility, the effective mass of charge carriers, and the charge of the electron, respectively. We employed the commonly used formulation for charge carrier mobility given as follows: , where C 2D refers to the in-plane stiffness constant and E 1 is the deformation potential of the relevant band edge. Details regarding calculation of these quantities can be found in the Computational Methods section.…”

Section: Resultsmentioning

confidence: 99%

Probing Strain-Induced Effects on Performance of Low-Dimensional Hybrid Perovskites for Solar Energy Harvesting

Stanton

Gupta

2022

ACS Appl. Mater. Interfaces

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The application of strain to photovoltaics (PVs), thermoelectrics (TEs), and semiconductors often has substantial impacts on the fundamental properties governing the efficiency of these materials. In this work, we investigate two stable phases of hybrid organic–inorganic two-dimensional (2D) perovskites (2DPKs) and their response to the application of tensile and compressive strain of up to 5%. These 2D MAPbI3 analogues are known to exhibit strongly anisotropic properties and have been put forward as excellent candidates for application in mixed PV–TE devices. Our results, stemming from ab initio density functional theory calculations and investigation of transport properties through the Boltzmann transport equations, further elucidate the key properties contributing to the success of these materials. In particular, both the M1 and M2 phases exhibit stable structures between −5 and 5% biaxial strains. The M2 phase exhibits an excellent 23.8% power conversion efficiency under the application of 5% tensile strain. Furthermore, we analyze the effects of spin-orbit coupling on the band structures of both phases, revealing great potential for spintronic applications with the M2 phase, demonstrating Rashba coefficients up to 3.67 eV Å.

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“…The Broyden-Fletcher-Goldfarn-Shanno (BFGS) (Head and Zerner, 1985) algorithm is utilized to perform the structural optimization of the silica unit cell. BFGS has been widely used to optimize the electronic structure of a wide range of materials in DFT calculations (Han et al, 2019;Sharma et al, 2019;Neupane and Adhikari, 2020).…”

Section: Computational Methodologymentioning

confidence: 99%

The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores

et al. 2021

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Advancing a portfolio of technologies that range from the storage of excess renewable natural gas for distributed use to the capture and storage of CO2 in geological formation are essential for meeting our energy needs while responding to challenges associated with climate change. Delineating the surface interactions and the organization of these gases in nanoporous environments is one of the less explored approaches to ground advances in novel materials for gas storage or predict the fate of stored gases in subsurface environments. To this end, the molecular scale interactions underlying the organization and transport behavior of CO2 and CH4 molecules in silica nanopores need to be investigated. To probe the influence of hydrophobic surfaces, a series of classical molecular dynamics (MD) simulations are performed to investigate the structure and dynamics of CO2 and CH4 confined in OH-terminated and CH3-terminated silica pores with diameters of 2, 4, 6, 8, and 10 nm at 298 K and 10 MPa. Higher adsorption extents of CO2 compared to CH4 are noted on OH-terminated and CH3-terminated pores. The adsorbed extents increase with the pore diameter. Further, the interfacial CO2 and CH4 molecules reside closer to the surface of OH-terminated pores compared to CH3-terminated pores. The lower adsorption extents of CH4 on OH-terminated and CH3-terminated pores result in higher diffusion coefficients compared to CO2 molecules. The diffusivities of both gases in OH-terminated and CH3-terminated pores increase systematically with the pore diameter. The higher adsorption extents of CO2 on OH-terminated and CH3-terminated pores are driven by higher van der Waals and electrostatic interactions with the pore surfaces, while CH4 adsorption is mainly due to van der Waals interactions with the pore walls. These findings provide the interfacial chemical basis underlying the organization and transport behavior of pressurized CO2 and CH4 gases in confinement.

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Halogenation of SiGe monolayers: robust changes in electronic and thermal transport

Abstract: Achieving benchmark enhancement in the thermoelectric figure of merit through the fluorination of SiGe monolayers at room temperature.

Cited by 16 publications

References 52 publications

Mobility driven thermoelectric and optical properties of two-dimensional halide-based hybrid perovskites: impact of organic cation rotation

Mobility driven thermoelectric and optical properties of two-dimensional halide-based hybrid perovskites: impact of organic cation rotation

Probing Strain-Induced Effects on Performance of Low-Dimensional Hybrid Perovskites for Solar Energy Harvesting

The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores

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