WebQuasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs₂InAgCl₆ Author: Viet-Anh Ha, George Volonakis, Hyungjun Lee, Marios Zacharias, Feliciano Giustino Source: WebSep 18, 2024 · Hybrid DFT calculations without ADMM for your Cs2InAgCl6 system will use a lot of memory, and as Prof Hutter suggested earlier, it will also be 100~1000 times slower. " without ADMM basis sets I have SCF convergence issue if I don't use the Coulomb truncation method, both for OT and diagonalization, the SCF didn't tend to converge.
Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with …
WebSep 22, 2024 · Request PDF On Sep 22, 2024, Viet-Anh Ha and others published Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs2InAgCl6 Find ... WebSep 22, 2024 · The lead-free halide double perovskite Cs2InAgCl6 was recently designed in silico and subsequently synthesized in the lab. This perovskite is a wide-gap … ponte vedra golf cart repair
Cs2AgInCl6 Double Perovskite Single Crystals: Parity Forbidden ...
WebJan 21, 2024 · New generation Indium based lead-free Cs2InAgCl6 is a promising halide material in photovoltaic applications due to its good air stability and non-toxic behavior. But its wide band gap (>3 eV) is not suitable for solar spectrum and hence reducing the photoelectronic efficiency for device applications. Here we report a significant band gap … WebJun 1, 2024 · We have studied electronic, phonon transport and thermoelectric properties of Cs 2 InAgCl 6 using first-principles calculations. The PBE functional severely … WebJun 1, 2024 · We have studied electronic, phonon transport and thermoelectric properties of Cs 2 InAgCl 6 using first-principles calculations. The PBE functional severely underestimates the bandgap and calculated value for fully relaxed Cs 2 InAgCl 6 is 1.01 eV. Our calculated direct bandgap using TB-mBJ potential of partially relaxed Cs 2 InAgCl 6 … ponte vedra del webb community