Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an
important role in optoelectronics and solar energy conversion. Yet it is challenging to …
important role in optoelectronics and solar energy conversion. Yet it is challenging to …
Surface hopping methods for nonadiabatic dynamics in extended systems
L Wang, J Qiu, X Bai, J Xu - Wiley Interdisciplinary Reviews …, 2020 - Wiley Online Library
The review describes recent method developments toward application of the trajectory
surface hopping approach for nonadiabatic dynamics simulations of extended systems. Due …
surface hopping approach for nonadiabatic dynamics simulations of extended systems. Due …
Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination
Low-cost solution-based synthesis of metal halide perovskites (MHPs) invariably introduces
defects in the system, which could form Shockley-Read-Hall (SRH) electron-hole …
defects in the system, which could form Shockley-Read-Hall (SRH) electron-hole …
Soft Lattice and Defect Covalency Rationalize Tolerance of β‐CsPbI3 Perovskite Solar Cells to Native Defects
Although all‐inorganic metal halide perovskites (MHPs) have shown tremendous
improvement, they are still inferior to the hybrid organic–inorganic MHPs in efficiency …
improvement, they are still inferior to the hybrid organic–inorganic MHPs in efficiency …
Rational design and characterization of direct Z-scheme photocatalyst for overall water splitting from excited state dynamics simulations
Direct Z-scheme heterostructure photocatalysts possess tremendous potential to solar-
driven overall water splitting, but how to rationally design and comprehensively characterize …
driven overall water splitting, but how to rationally design and comprehensively characterize …
Enhanced CO2 conversion on highly-strained and oxygen-deficient BiVO4 photocatalyst
S Akrami, Y Murakami, M Watanabe, T Ishihara… - Chemical Engineering …, 2022 - Elsevier
Bismuth vanadate (BiVO 4) has recently received significant attention for photocatalytic CO 2
conversion due to its low bandgap and high stability, but low position of the conduction band …
conversion due to its low bandgap and high stability, but low position of the conduction band …
Direct Z-scheme water splitting photocatalyst based on two-dimensional Van Der Waals heterostructures
Mimicking the natural photosynthesis in plants, Z-scheme water splitting is a promising
strategy to improve photocatalytic activity. Searching for the direct Z-scheme photocatalysts …
strategy to improve photocatalytic activity. Searching for the direct Z-scheme photocatalysts …
The twist angle has weak influence on charge separation and strong influence on recombination in the MoS 2/WS 2 bilayer: ab initio quantum dynamics
Van der Waals heterojunctions of two-dimensional transition-metal dichalcogenides are
intensely investigated for multiple optoelectronics applications. Strong and adjustable …
intensely investigated for multiple optoelectronics applications. Strong and adjustable …
Photocatalytic Ammonia Synthesis: Mechanistic Insights into N2 Activation at Oxygen Vacancies under Visible Light Excitation
X Niu, A Shi, D Sun, S Xiao, T Zhang, Z Zhou, X Li… - ACS …, 2021 - ACS Publications
Oxide semiconductors like bismuth-based oxide or layered-double-hydroxide accompanied
by many surface oxygen vacancies (OVs) are emerging as highly promising photocatalysts …
by many surface oxygen vacancies (OVs) are emerging as highly promising photocatalysts …
CO2 Photoreduction on Metal Oxide Surface Is Driven by Transient Capture of Hot Electrons: Ab Initio Quantum Dynamics Simulation
The most critical bottleneck in CO2 photoreduction lies in the activation of CO2 to form an
anion radical, CO2•–, or other intermediates by the photoexcited electrons, because CO2 …
anion radical, CO2•–, or other intermediates by the photoexcited electrons, because CO2 …