【摘 要】
：
The lead-free perovskites Cs3B2X9 (B =Sb,Bi;X =Cl,Br,I) as the popular photoelectric materials have excellent optical properties with lower toxicity.In this study,we systematically investigate the stable monolayer Cs3B2X9 and bilayer vertical heterostruct
【机 构】
：
College of Physics,Sichuan University,Chengdu 610065,China;Key Laboratory of High Energy Density Phy
论文部分内容阅读
The lead-free perovskites Cs3B2X9 (B =Sb,Bi;X =Cl,Br,I) as the popular photoelectric materials have excellent optical properties with lower toxicity.In this study,we systematically investigate the stable monolayer Cs3B2X9 and bilayer vertical heterostructure Cs3B2X9/Cs3B2\'X9 (B,B\'=Sb,Bi;X =Cl,Br,I) via first-principles simulations.By exploring the electrical structures and band edge positions,we find the band gap reduction and the band type transition in the heterostructure Cs3B2X9/Cs3B2\'X9 due to the charge transfer between layers.Furthermore,the results of optical properties reveal light absorption from the visible light to UV region,especially monolayer Cs3Sb2I9 and heterostructure Cs3Sb2I9/Cs3Bi2I9,which have absorption peaks in the visible light region,leading to the possibility of photocatalytic water splitting.These results provide insights for more two-dimensional semiconductors applied in the optoelectronic and photocatalytic fields.
其他文献
The characteristic clogging structures of granular spheres blocking three-dimensional granular flow through hopper outlet are analyzed based on packing structures reconstructed using magnetic resonance imaging techniques.Spheres in clogging structures are
In recent years,transition metal silicides have become the potential high temperature materials.The ternary silicide has attracted the attention of scientists and researchers.But their inherent brittle behaviors hinder their wide applications.In this work
Kinetic behaviors of niobium and titanium carbide precipitates in iron are simulated with cluster dynamics.The simulations,carried out in austenite and ferrite for niobium carbides,and in austenite for titanium carbide,are analyzed for dependences on temp
Silicon is a preferred material in solar cells,and most of silicon allotropes have an indirect band gap.Therefore,it is important to find new direct band gap silicon.In the present work,a new direct band gap silicon allotrope of o-Si32 is discovered.The e
Molecular dynamics simulations were used to investigate the influence of pressure on the structural properties and dynamics of magnesium (Mg) during rapid solidification.The dynamics analysis revealed that,with an increase in pressure,the dynamics of Mg m
Most amorphous carbon (a-C) applications require films with ultra-thin thicknesses;however,the electronic structure and opto-electronic characteristics of such films remain unclear so far.To address this issue,we developed a theoretical model based on the
Instantaneous and precise velocity sensing is a critical part of research on detonation mechanism and flow evolution.This paper presents a novel multi-projection tunable diode laser absorption spectroscopy solution,to provide a real-time and reliable meas
Two novel non-isoelectronic with diamond (non-IED) B-C-O phases (tI16-B8C6O2 and mP16-B8C5O3) have been unmasked.The research of the phonon scattering spectra and the independent elastic constants under ambient pressure(AP) and high pressure (HP) proves t
Structural stability in terms of the decomposition temperature in LiMn2O4 was systematically investigated by a series of high-temperature and high-pressure experiments.LiMn2O4 was found to have structural stability up to 5 GPa at room temperature.Under am
We analytically and numerically study a 1D tight-binding model with tunable incommensurate potentials.We utilize the self-dual relation to obtain the critical energy,namely,the mobility edge.Interestingly,we analytically demonstrate that this critical ene