Heteroanionic Lead‐Free Double‐Perovskite Halides for Bandgap Engineering

Informatics-aided bandgap engineering for solar materials

This paper predicts the bandgaps of over 200 new chalcopyrite compounds for previously untested chemistries. An ensemble data mining approach involving Ordinary Least Squares (OLS), Sparse Partial Least Squares (SPLS) and Elastic Net/Least Absolute Shrinkage and Selection Operator (Lasso) regression methods coupled to Rough Set (RS) and Principal Component Analysis (PCA) methods was used to dev...

Computational engineering of low bandgap copolymers

We present a conceptual approach to low bandgap copolymers, in which we clarify the physical parameters which control the optical bandgap, develop a fundamental understanding of bandgap tuning, unify the terminology, and outline the minimum requirements for accurate prediction of polymer bandgaps from those of finite length oligomers via extrapolation. We then test the predictive power of sever...

Bandgap engineering of rippled MoS2 monolayer under external electric field

Jingshan Qi, Xiao Li, Xiaofeng Qian, and Ji Feng School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China International Center for Quantum Materials, School of Physics, Peking University, Beijing 100871, China Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, M...

Chemical and Bandgap Engineering in Monolayer Hexagonal Boron Nitride

Monolayer hexagonal boron nitride (h-BN) possesses a wide bandgap of ~6 eV. Trimming down the bandgap is technically attractive, yet poses remarkable challenges in chemistry. One strategy is to topological reform the h-BN's hexagonal structure, which involves defects or grain boundaries (GBs) engineering in the basal plane. The other way is to invite foreign atoms, such as carbon, to forge biza...

Bandgap engineering through nanocrystalline magnetic alloy grafting on graphene