We have investigated the carrier-transport properties of diamond using a first-principles approach. We have employed a full-band Monte Carlo model based on an electronic structure obtained from density-functional theory (DFT) augmented with Heyd-Scuseria-Ernzerhof (HSE) hybrid functionals. We have computed the carrier-phonon interaction directly employing the DFT electronic structure and phonon dispersion. Effective acoustic and optical scattering models have been calibrated against the ab initio results to obtain a computationally efficient transport model that retains the accuracy of the first-principles approach. Using the DFT-derived full-band structure and the calculated carrier-phonon scattering rates, we have evaluated the field-dependent drift velocities and impact-ionization coefficients and compared them to the available experimental data. We have also analyzed the temperature dependence of the carrier drift velocity up to 500 K and developed analytical models that can be used to perform device simulation based on the drift-diffusion method.

Ab initio model of carrier transport in diamond / Alasio, M. G. C.; Zhu, M.; Matsubara, M.; Goano, M.; Bellotti, E.. - In: PHYSICAL REVIEW APPLIED. - ISSN 2331-7019. - ELETTRONICO. - 21:5(2024). [10.1103/physrevapplied.21.054043]

Ab initio model of carrier transport in diamond

Alasio, M. G. C.;Goano, M.;
2024

Abstract

We have investigated the carrier-transport properties of diamond using a first-principles approach. We have employed a full-band Monte Carlo model based on an electronic structure obtained from density-functional theory (DFT) augmented with Heyd-Scuseria-Ernzerhof (HSE) hybrid functionals. We have computed the carrier-phonon interaction directly employing the DFT electronic structure and phonon dispersion. Effective acoustic and optical scattering models have been calibrated against the ab initio results to obtain a computationally efficient transport model that retains the accuracy of the first-principles approach. Using the DFT-derived full-band structure and the calculated carrier-phonon scattering rates, we have evaluated the field-dependent drift velocities and impact-ionization coefficients and compared them to the available experimental data. We have also analyzed the temperature dependence of the carrier drift velocity up to 500 K and developed analytical models that can be used to perform device simulation based on the drift-diffusion method.
File in questo prodotto:
File Dimensione Formato  
2024Alasio_PRAPP.pdf

accesso aperto

Tipologia: 2a Post-print versione editoriale / Version of Record
Licenza: Pubblico - Tutti i diritti riservati
Dimensione 3 MB
Formato Adobe PDF
3 MB Adobe PDF Visualizza/Apri
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11583/2989360