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Adsorption of small ligands on semiconductor surfaces is a possible route to modify these surfaces so that they can be used in biosensing and optoelectronic devices. In this work we perform density‐functional theory calculations of electronic and optical properties of small ligands on GaN‐101   ¯    0) surfaces. From the investigated anchor groups we show that thiol groups introduce states in the band gap of GaN surfaces, although not optically active. Our results open the possibility for further surface modification to enhance the optical properties of GaN non‐polar surfaces.

Electronic and Optical Properties of Functionalized GaN‐(10 1 ¯ 0) Surfaces using Hybrid‐Density Functionals