Flexible electronics have recently gained considerable attention due to their potential to
provide new and innovative solutions to a wide range of challenges in various electronic …

Semiconductors are the basis of many vital technologies such as electronics, computing,
communications, optoelectronics, and sensing. Modern semiconductor technology can trace …

Abstract The Computational 2D Materials Database (C2DB) is a highly curated open
database organising a wealth of computed properties for more than 4000 atomically thin two …

We introduce the Computational 2D Materials Database (C2DB), which organises a variety
of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around …

Atomically thin materials such as graphene and monolayer transition metal dichalcogenides
(TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality …

Group 6 transition metal dichalcogenides (G6-TMDs), most notably MoS2, MoSe2, MoTe2,
WS2 and WSe2, constitute an important class of materials with a layered crystal structure …

Accurate prediction of band gap for new emerging materials is highly desirable for the
exploration of potential applications. The band gaps of bulk and monolayer TMDs (MoS2 …

We present a comprehensive first-principles study of the electronic structure of 51
semiconducting monolayer transition-metal dichalcogenides and-oxides in the 2H and 1T …

Abstract 2D semiconductors such as transition metal dichalcogenides (TMDs) and black
phosphorus (BP) are currently attracting great attention due to their intrinsic bandgaps and …

We presentk p· Hamiltonians parametrized byab initiodensity functional theory calculations
to describe the dispersion of the valence and conduction bands at their extrema (theK, Q, Γ …