[19p-F102-1~9] Progress in Materials and Devices Technology for Advanced Use of Renewable Energy

[19p-F102-6] Effect of surface charging on the structure of GaN(0001)/water interface

〇Masahiro Sato¹, Yuki Imazeki², Katsushi Fujii³, Yoshiaki Nakano², Masakazu Sugiyama¹ (1.Tokyo Univ. RCAST, 2.Tokyo Univ., 3.RIKEN)

Keywords:semiconductor, photoelectrochemistry, first principles

Theoretical design of hotoelectrodes has met with limited success, due to the lack of adequate modeling criteria. Under illumination, photogenerated excess carriers accumulate at the semiconductor photoelectrode surface. However, to the best of our knowledge, there are no computational studies that systematically examine the effect of “surface charging” on photocatalytic activities. In this work we study the effect of “surface charging” on the electronic and geometrical structures of the photoelectrode/electrolyte interface, with the aid of first-principles density functional theory (DFT) calculations. Well studied pristine, H-terminated and hydroxyl group-terminated GaN(0001) surfaces are chosen as a model system.