Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

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Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Alfredo Pasquarello, Aleksei Tal, Haiyuan Wang, Patrick Gono, Thomas Bischoff

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

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Single-Walled Black Phosphorus Nanotube as a NO(2 )Gas Sensor

Xiao Zhou, Cheng Chen, Pengfei Ou

An ab initio density functional theory study on the candidacy of single-walled black phosphorus nanotubes (BPNTs) towards sensing several common toxic gas molecules (NH3, CO, NO, NO2, and SO2) was conducted. Various adsorption characteristics, including th ...