研究目的
To explore the application of machine learning for high-throughput carrier concentration range prediction in diamond-like semiconductors and to identify promising thermoelectric materials by combining dopability predictions with high-throughput quality factor predictions.
研究成果
The study demonstrates that dopability ranges in diamond-like semiconductors can be predicted to approximately one order of magnitude against experimental results through linear modeling. The model captures experimental trends and identifies compounds with promising thermoelectric performance. The results serve as a caution against pursuing high β compounds with unfavorable dopability ranges and inspire further experimental interrogation of carrier concentration limits.
研究不足
The model is bounded within diamond-like semiconductors and relies on experimental data which may have historical bias and practical limits due to sample quality or processing conditions. The predictive accuracy is approximately one order of magnitude in carrier concentration.
1:Experimental Design and Method Selection:
The study utilized machine learning models to predict carrier concentration ranges in diamond-like semiconductors. Linear regression, random forest, and neural network models were compared based on cross-validated prediction accuracy.
2:Sample Selection and Data Sources:
An extensive literature search was conducted to compile a dataset of experimental carrier concentration data on 127 diamond-like semiconductor compounds.
3:List of Experimental Equipment and Materials:
The study relied on data from the Open Quantum Materials Database (OQMD) and Materials Project (MP) for inexpensive calculations.
4:Experimental Procedures and Operational Workflow:
Modeling was performed using Python packages, notably Scikit-learn and StatsModels, with linear regression and leave-one-out cross-validation (LOOCV) chosen for prediction accuracy and interpretability.
5:Data Analysis Methods:
The primary metric for scoring accuracy was the mean absolute error (MAE), with mean squared error (MSE) also evaluated.
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