ABSTRACT
In this chapter, we will focus on a class of layered materials made up of transition metal (Mo, W, etc.) and chalcogen (S, Se, etc.) atoms, so-called transition metal dichalcogenides (TMDCs). e electronic properties of these layered materials vary with the number of layers: bulk MoS2 has an indirect electronic bandgap, which increases while the number of layers decrease and nally
Contents 6.1 Introduction................................................................................................. 142
6.1.1 Crystal Structures and Electronic Properties of TMDCs ....... 143 6.2 eoretical Methods ................................................................................... 144 6.3 Structural, Electronic and Vibrational Properties of
MoS2: From Bulk to Monolayer ................................................................ 147 6.3.1 Electronic Structure of MoS2 ....................................................... 147 6.3.2 Charge Carrier Eective Masses ................................................. 149 6.3.3 Vibrational Properties of MoS2.................................................... 151
6.4 Strain Eect on the Electronic Properties of Monolayer MoS2 ........... 153 6.5 Strain Eect on the Vibrational Properties of Monolayer MoS2 ......... 158 6.6 Conclusions .................................................................................................. 159 References ............................................................................................................... 160
evolves to a direct gap in the monolayer MoS2. e predicted structural and electronic properties of TMDCs are reviewed, focussing on the most notable compound of the TMDC family, MoS2. Other possible ways to engineer the electronic band structure of TMDCs, such as the application of mechanical strain, are discussed.
