Chapter # 4

Results And Discussions

4.1 Structural properties
MX2 is the chemical formula for monolayer transition metal dichalcogenides (TMDCs), which
have a hexagonal structure (M=Mo, W and X=S, Se, Te). The metal atom M is bonded to six
neighbouring X chalcogen atoms. In other words, metal atoms are sandwiched between double
layers of chalcogen atoms that are covalently bonded, while the individual layers are bonded
through van-der Wall interactions. The single layer MX2 can be found in two phases: 2H-phase
(shown in fig. 1(a, b) with top and side views) and 1T-phase (shown in fig. 1(c, d) with top and side
views). The chalcogen atoms are in different positions in both of these monolayers. In the 2H phase
(as shown in Fig. 1b), X atoms are stacked on top of one another, whereas in the 1T phase, the X
atom shifts from its normal position (as shown in Fig. 1d). According to the literature, these single
layer materials have a semiconductor nature in the 2H phase and a metallic behaviour in the 1T
phase, as well as being unstable at room temperature. Due to its high stability at room temperature
and various technological applications in designing electronic and photonic devices, the 2H phase
with semiconducting behaviour is of great interest [106].
 Fig. 1. The top and side view of 2H-phase (a,b) and 1T-phase (c,d) respectively.

For the convergence of forces and energy, we optimised the lattice constant
and relaxed the atomic positions, which agrees with previous theoretical findings
[107]. We then applied a tensile/compressive strain of 1%, 2%, and 3%, and relaxed
the atomic positions once more. The variation in lattice constant increases under
tensile strain while decreasing under compressive strain, which is in excellent
agreement with theoretical data [20]. Compounds' M-X bond length increases as
tensile strain increases and decreases as compressive strain increases. Without strain,
the M-X bond length closely resembles that of ref. [107]. The X-X bond length
decreases gradually as tensile strain increases and increases as compressive strain is
applied.