[18p-A24-1~13] 23.1 Joint Session N "Informatics"

1:30 PM - 1:45 PM JST(4:30 AM - 4:45 AM UTC)

[18p-A24-1] Exploration of novel crystal structures of titanium oxynitrides via the local formal charge estimation

〇Yuta Aoki¹ (1.Schrodinger, K.K.)

Keywords:

oxynitride,semiconductor,photocatalysis

Novel structures of titanium oxynitrides are proposed as visible-light photocatalysts for water decomposition. A procedure to estimate local formal charges of Ti atoms from their local atomic environments is proposed to screen the structures to be simulated with the first-principle calculation. The screened structures obtained through this procedure show relatively lower energy than other possible structures. Moreover, the obtained structures possess suitable band structures for visible-light photocatalytic water decomposition, where the valence band maximum is higher than that of TiO₂ by more than 1 eV.