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11 papers · 2 filters
Functionality-directed Screening of Pb-free Hybrid Organic-inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities
Dongwen Yang, Jian Lv, Xingang Zhao +5
The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficien…
Sn(II)-containing phosphates as optoelectronic materials
Qiaoling Xu, Yuwei Li, Lijun Zhang +3
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials SnPO (n=2, 3,…
Cu-In Halide Perovskite solar absorbers
Xin-Gang Zhao, Dongwen Yang, Yuanhui Sun +4
The long-term chemical instability and the presence of toxic Pb in otherwise stellar solar absorber APbX have hindered their large-scale commercialization. Previously explore…
Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF 3 , CsCaF 3 and BaLiF 3
Vaitheeswaran G, Kanchana V, Zhang X +3
A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out b…
Coexistence of bulk and surface polaritons in a~magnetic-semiconductor superlattice influenced by a transverse magnetic field
Vladimir R. Tuz, Volodymyr I. Fesenko, Illia V. Fedorin +2
It is demonstrated that the effect of coexistence of bulk and surface polaritons within the same frequency band and wavevector space can be achieved in a magnetic-semiconductor sup…
The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters
Jia Wang, Xing Dai, Wanrun Jiang +2
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study…