AMMCR: Ab initio model for mobility and conductivity calculation by using Rode Algorithm

Mandia, Anup Kumar; Muralidharan, Bhaskaran; Choi, Jung‐Hae; Lee, Seung Cheol; Bhattacharjee, Satadeep

doi:10.1016/j.cpc.2020.107697

Cited by 14 publications

(34 citation statements)

References 25 publications

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“…Transport coefficient calculations are performed by using our tool AMMCR. 69,70 A brief methodology of solving the Boltzmann transport equation (BTE) is presented below.…”

Section: Methodology: Solution Of the Boltzmann Transport Equation Us...mentioning

confidence: 99%

“…68 Methodology: solution of the Boltzmann transport equation using Rode's iterative method Transport coefficient calculations are performed by using our tool AMMCR. 69,70 A brief methodology of solving the Boltzmann transport equation (BTE) is presented below.…”

Section: Ab Initio Parameters Needed For the Transport Calculationmentioning

confidence: 99%

“…73 In our previous work we have used the same procedure to calculate the mobility for ZnSe 70 and CdS. 69 Drift mobility m is then calculated using the following expression: 70…”

Section: Case I: Carriers Are Under An Electric Fieldmentioning

confidence: 99%

“…While deriving the expression for different scattering rates we have replaced the term hk m Ã by group velocity. 69,70 The group velocity will be calculated directly from the DFT band structure. 69,70…”

Section: Scattering Mechanismsmentioning

confidence: 99%

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Electrical and magneto-transport in the 2D semiconducting MXene Ti₂CO₂

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“…Transport coefficient calculations are performed by using our tool AMMCR. 69,70 A brief methodology of solving the Boltzmann transport equation (BTE) is presented below.…”

Section: Methodology: Solution Of the Boltzmann Transport Equation Us...mentioning

confidence: 99%

Section: Ab Initio Parameters Needed For the Transport Calculationmentioning

confidence: 99%

“…73 In our previous work we have used the same procedure to calculate the mobility for ZnSe 70 and CdS. 69 Drift mobility m is then calculated using the following expression: 70…”

Section: Case I: Carriers Are Under An Electric Fieldmentioning

confidence: 99%

Section: Scattering Mechanismsmentioning

confidence: 99%

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Electrical and magneto-transport in the 2D semiconducting MXene Ti₂CO₂

et al. 2022

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“…(i) Semi-empirical models for approximating electron lifetimes have been employed since the 1930s [7][8][9][10][11][12] but have seen a resurgence with the advent of large-scale materials science databases due to their computational efficiency [13][14][15] . These approaches have recently been extended to permit first-principles inputs [16][17][18][19] but the underlying assumption of single parabolic bands with no anisotropy limits their widespread application 20 . (ii) The second category eschews the calculation of electron lifetimes, instead of employing a constant scattering rate for all electronic states.…”

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confidence: 99%

Efficient calculation of carrier scattering rates from first principles

et al. 2021

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The electronic transport behaviour of materials determines their suitability for technological applications. We develop a computationally efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs. The present method extends existing polar and non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering mechanisms formulated for isotropic band structures to support highly anisotropic materials. We test the formalism by calculating the electronic transport properties of 23 semiconductors, including the large 48 atom CH3NH3PbI3 hybrid perovskite, and comparing the results against experimental measurements and more detailed scattering simulations. The Spearman rank coefficient of mobility against experiment (rs = 0.93) improves significantly on results obtained using a constant relaxation time approximation (rs = 0.52). We find our approach offers similar accuracy to state-of-the art methods at approximately 1/500th the computational cost, thus enabling its use in high-throughput computational workflows for the accurate screening of carrier mobilities, lifetimes, and thermoelectric power.

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FeSA‐Ir/Metallene Nanozymes Induce Sequential Ferroptosis‐Pyroptosis for Multi‐Immunogenic Responses Against Lung Metastasis

Yang,

Cao,

et al. 2024

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For cancer metastasis inhibition, the combining of nanozymes with immune checkpoint blockade (ICB) therapy remains the major challenge in controllable reactive oxygen species (ROS) generation for creating effective immunogenicity. Herein, new nanozymes with light‐controlled ROS production in terms of quantity and variety are developed by conjugating supramolecular‐wrapped Fe single atom on iridium metallene with lattice‐strained nanoislands (FeSA‐Ir@PF NSs). The Fenton‐like catalysis of FeSA‐Ir@PF NSs effectively produced •OH radicals in dark, which induced ferroptosis and apoptosis of cancer cells. While under second near‐infrared (NIR‐II) light irradiation, FeSA‐Ir@PF NSs showed ultrahigh photothermal conversion efficiency (𝜂, 75.29%), cooperative robust •OH generation, photocatalytic O2 and 1O2 generation, and caused significant pyroptosis of cancer cells. The controllable ROS generation, sequential cancer cells ferroptosis and pyroptosis, led 99.1% primary tumor inhibition and multi‐immunogenic responses in vivo. Most importantly, the inhibition of cancer lung metastasis is completely achieved by FeSA‐Ir@PF NSs with immune checkpoint inhibitors, as demonstrated in different mice lung metastasis models, including circulating tumor cells (CTCs) model. This work provided new inspiration for developing nanozymes for cancer treatments and metastasis inhibition.

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AMMCR: Ab initio model for mobility and conductivity calculation by using Rode Algorithm

Cited by 14 publications

References 25 publications

Electrical and magneto-transport in the 2D semiconducting MXene Ti₂CO₂

Electrical and magneto-transport in the 2D semiconducting MXene Ti₂CO₂

Efficient calculation of carrier scattering rates from first principles

FeSA‐Ir/Metallene Nanozymes Induce Sequential Ferroptosis‐Pyroptosis for Multi‐Immunogenic Responses Against Lung Metastasis

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AMMCR: Ab initio model for mobility and conductivity calculation by using Rode Algorithm

Cited by 14 publications

References 25 publications

Electrical and magneto-transport in the 2D semiconducting MXene Ti2CO2

Electrical and magneto-transport in the 2D semiconducting MXene Ti2CO2

Efficient calculation of carrier scattering rates from first principles

FeSA‐Ir/Metallene Nanozymes Induce Sequential Ferroptosis‐Pyroptosis for Multi‐Immunogenic Responses Against Lung Metastasis

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Electrical and magneto-transport in the 2D semiconducting MXene Ti₂CO₂

Electrical and magneto-transport in the 2D semiconducting MXene Ti₂CO₂