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Carrier Mobility Prediction


As the size of transistors gradually decreases, conventional bulk semiconductors are getting closer to their physical limits and face great challenges. Carrier mobility is one of the most important parameters of any semiconductor material and determines its suitability for use in various electronic devices, including FETs. Alfa Chemistry performs first-principles calculations to provide customers with computational services to calculate carrier mobility.

Carrier Mobility Prediction

First Principles Calculation

Impurities and defects in experimental samples are difficult to eliminate due to technical limitations. Therefore, first-principles calculations have become a tool for predicting the carrier mobility of new materials. "First-principles calculations" are methods of calculating physical properties directly from the fundamental physical quantities such as mass charge and Coulomb force of electrons based on the principles of quantum mechanics.

Deformation potential theory (DPT) is frequently utilized to forecast mobility. However, DPT can only provide approximations for some non-polar semiconductors and is unable to characterize sophisticated electron-phonon interactions. The DPT model overstates the carrier mobility of polar semiconductors for those materials. The electron-phonon interaction matrix elements (EPIME) for each scattering event must be calculated in order to achieve accurate mobility. In order to improve the methodology, Alfa Chemistry uses the standard Wannier interpolation scheme for non-polar materials and the polar Wannier interpolation scheme for polar materials for its calculations. A decent forecast of the mobility of conventional semiconductors is provided by this method.

Our Service

Project NameCarrier Mobility Prediction Service
DeliverablesWe provide all raw data and analysis services to our customers.
Samples RequirementOur services require specific requirements from you.
Timeline DecideAccording to customers' needs
PricePlease contact us for an inquiry

Examples include: Carrier Mobility Prediction Method for BC6N

1. We prefer EPIME from the standard Wannier and polar Wannier interpolation schemes to study the mobility. We investigate the sensitivity of electron and phonon wave vectors and carrier concentration to mobility, as well as reveal the effect of Fröhlich interactions on mobility.

2. We use an empirical model based on the longitudinal acoustic phonon deformation potential theory (LAP-DPT) to predict the mobility. The elastic modulus, the deformation energy and the effective mass are investigated.

3. A semi-empirical model based on POP scattering is also used to study the mobility, and some factors affecting the mobility are revealed.

Sensitivity of the carrier mobility for BC6N-A with respect to the k and q points.Fig 1. (a and b) Sensitivity of the carrier mobility for BC6N-A with respect to the k and q points. (c) and (d) denote the samples of k and q points used in this study, a Cauchy distribution for k points near the CBM and VBM. (Shi L-B, et al. 2020)

Alfa Chemistry provides global customers with fast, professional, high-quality carrier ion mobility prediction services at competitive prices to meet innovative scientific research needs. Our customers can directly contact our staff and provide timely feedback on their inquiries. If you are interested in our services, please contact us for more details.


  • Shi L-B, et al. (2020). "Prediction of High Carrier Mobility for A Novel Two-Dimensional Semiconductor of BC6N: First Principles Calculations." J. Mater. Chem. C.8: 5882-5893.

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