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The structural, electronic and dynamical properties of a group of 2Dgermanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, andgermanene, are investigated by employing first-principles calculations. Themost stable structure of each of these systems is identified after consideringthe most probable configurations and performing accurate phonon calculations.We introduce a new phase of germanene, which we name the tile germanene, whichis significantly more stable than the known hexagonal germanene. We apply themodern modified Becke-Johnson (mBJ) and DFT1/2 schemes to obtain an accurateband structure for our selected 2D materials. It is seen that GeO and GeCexhibit the highest band gaps of more than 3 eV in this group of materials.Moreover, we argue that, in contrast to the semi-metallic nature of hexagonalgermanene, the tile germanene is a very good conductor. The band edges of oursemiconducting 2D materials are accurately aligned to the vacuum level toaddress the potential photocatalytic application of this system for watersplitting and carbon dioxide reduction. The optical properties, includingdielectric functions, refractive index, reflectivity, and Loss function of thesamples are investigated in the framework of the Bethe-Salpeter approach.

Ab initio analysis of some Ge-based 2D nanomaterials