Abstract
Combining high-throughput screening and machine learning models is a rapidly developed direction for the exploration of novel optoelectronic functional materials. Here, we employ random forests regression (RFR) model to investigate the second harmonic generation (SHG) coefficients of nonlinear optical crystals with distinct diamond-like (DL) structures. 61 DL structures in Inorganic Crystallographic Structure Database (ICSD) are selected, and four distinctive descriptors, including band gap, electronegativity, group volume and bond flexibility, are used to model and predict second-order nonlinearity. It is demonstrated that the RFR model has reached the first-principles calculation accuracy, and gives validated predictions for a variety of representative DL crystals. Additionally, this model shows promising applications to explore new crystal materials of quaternary DL system with superior mid-IR NLO performances. Two new potential NLO crystals, Li2CuPS4 with ultrawide bandgap and Cu2CdSnTe4 with giant SHG response, are identified by this model.
Highlights
Combining high-throughput screening and machine learning models is a rapidly developed direction for the exploration of novel optoelectronic functional materials
It should be noted that a critical problem for the development of mid-IR nonlinear optical (NLO) crystals is to fulfill the suitable balance between the large second harmonic generation (SHG) response and enough band gap (Eg) in the light of their inverse dependence
For the first time, we employ Machine Learning (ML) models into the area of NLO crystals, aiming to provide more insights for exploring new mid-IR NLO crystals fulfilling the good balance between dij and Eg
Summary
Combining high-throughput screening and machine learning models is a rapidly developed direction for the exploration of novel optoelectronic functional materials. This model shows promising applications to explore new crystal materials of quaternary DL system with superior mid-IR NLO performances. The model’s predictions on the SHG coefficients of commercial NLO DL crystals are in good agreement with first-principles simulations.
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