Hot carrier relaxation in Cs₂TiI_yBr_6−y (y = 0, 2 and 6) by a time-domain ab initio study

Abstract

The hot carriers within 10 nm from the Cs2TiIyBr6−y/TiO2 interface can be extracted effectively due to their 2–3 ps relaxation time.

Nonadiabatic Dynamics in Si and CdSe Nanoclusters: Many-Body vs Single-Particle Treatment of Excited States

“…The NACs in the SP picture display a scattered appearance (Figure a,b), unlike in many reported time-domain simulations, ,,− where the maximal values of time-averaged NAC magnitudes appear along the diagonal of such map plots. We attribute such a structure of the NAC matrices to the nature of the SD states after they are ordered according to their energies.…”

OPTOELECTRONIC STUDY OF DOUBLE PEROVSKITE Rb2SnBr6: A FIRST PRINCIPLES CALCULATIONS

“…Liu et al have discussed the structural, mechanical, electronic, and optical properties of double perovskites of Cs2TiI6-xBrx [18]. The optical absorption coefficient and environmental stability of mixed halide double perovskites Cs2TiIyBr6y (y= 0, 2, and 6) as shown by Yan et al [19]. The structural, electronic, optical properties of Double Perovskites K2SnX6 (X = I, Br, Cl) have been studied by Jong et al [20].…”

Low-energy intralayer phonon assisted carrier recombination in Z-scheme van der Waals heterostructures for photocatalysis

“…The electrons above CBM+6 to CBM+10 orbitals can relax to an equilibrium state within 440 fs, while the electrons from the CBM+3 orbital need to cross this sizeable gap and require another 150 fs to reach the band edge. This process can also be understood from the averaged carrier-phonon nonadiabatic coupling (NAC) for each orbital pair: 37,38 where the coupling matrix d ij between the electronic states i and j is determined by the energy level difference ε i − ε j , nuclear velocity Ṙ , and EPC terms Φ i |∇ Rl H | Φ j between the different wavefunctions Φ i and Φ j . According to the NAC matrix shown in Fig.…”

“…The electrons above CBM+6 to CBM+10 orbitals can relax to an equilibrium state within 440 fs, while the electrons from the CBM+3 orbital need to cross this sizeable gap and require another 150 fs to reach the band edge. This process can also be understood from the averaged carrierphonon nonadiabatic coupling (NAC) for each orbital pair: 37,38…”