Two-dimensional semiconductors show great promise for next-generation electronics and optoelectronics, yet they still face significant challenges to realize their potential. Here I will discuss our recent theoretical/computational studies on the charges carriers, defects and interfaces in two-dimensional materials and devices. Specifically, I will show (i) how to estimate the electron/hole mobility with reasonable accuracy; (ii) the role of defects and how to passivate the harmful ones [1,2]; and (ii) how to lower the metal-semiconductor resistance [3,4].

[1] Y. Liu, P. Stradins, S. Wei, Angew. Chem. Int. Ed. 2015, DOI: 10.1002/anie.201508828

[2] Y. Liu, H. Xiao, W. A. Goddard III, Nano Lett. 2016, 16, 3335

[3] Y. Liu, P. Stradins, S. Wei, Science Advances 2016, 2, e1600069

[4] Y. Liu, H. Xiao, W. A. Goddard III, JACS, 2016, 138, 15853