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Through advanced quantum mechanical simulations combining electron and phonontransport from first-principles self-heating effects are investigated in n-typetransistors with a single-layer MoS2, WS2, and black phosphorus as channelmaterials. The selected 2-D crystals all exhibit different phonon-limitedmobility values, as well as electron and phonon properties, which has a directinfluence on the increase of their lattice temperature and on the powerdissipated inside their channel as a function of the applied gate voltage andelectrical current magnitude. This computational study reveals (i) thatself-heating plays a much more important role in 2-D materials than in Sinanowires, (ii) that it could severely limit the performance of 2-D devices athigh current densities, and (iii) that black phosphorus appears less sensitiveto this phenomenon than transition metal dichalcogenides.

Ab-initio quantum transport simulation of self-heating in single-layer 2-D materials