Zijing Lin

1 month ago | pubs.rsc.org | Zia Ur Rehman |Zijing Lin

Optoelectronic characteristics and stability evaluation of Ba2TiMxO6 (Mx = Ge, Sn, Se, Te) p-type semiconductors as candidates for functional layers in optoelectronic devices Driven by the escalating demand for direct band gap semiconductors, this study elucidates for the first time the potential of Ba2TiMxO6 (Mx = Ge, Sn, Se, Te) perovskites in the realm of advanced photovoltaics and optoelectronics.

Jan 18, 2024 | pubs.rsc.org | Zijing Lin |Zia Ur Rehman

First-principles investigation of the structural stability, electronic, and thermodynamical properties of Ba2NaHaO6 (Ha = Cl, Br, I) periodate double perovskites Barium-based periodate double perovskites Ba2NaHaO6 (Ha = Cl, Br, I) are strong candidates for novel optoelectronic applications. The structural stability, electronic, and thermodynamic properties of Ba2NaHaO6 are examined systematically here by first-principles calculations.

Sep 30, 2023 | nature.com | Han-Pu Liang |Xie Zhang |Zijing Lin |Chuan-Nan Li

AbstractStructural search and feature extraction are a central subject in modern materials design, the efficiency of which is currently limited, but can be potentially boosted by machine learning (ML). Here, we develop an ML-based prediction-analysis framework, which includes a symmetry-based combinatorial crystal optimization program (SCCOP) and a feature additive attribution model, to significantly reduce computational costs and to extract property-related structural features.