Table 1 Energy of formation from elements of 1T and 1T′ polytypes for binary TMDs.
From: An open database of computed bulk ternary transition metal dichalcogenides
Energies in eV/atom | ||||
|---|---|---|---|---|
Eform (1T) | Eform (1T′) | ΔEform (1T→1T′) | ||
Group 4 | TiS2 | −6.798 | −6.791 | 0.006 |
TiSe2 | −6.268 | −6.259 | 0.009 | |
TiTe2 | −5.646 | −5.632 | 0.014 | |
HfS2 | −7.855 | −7.851 | 0.003 | |
HfSe2 | −7.244 | −7.240 | 0.004 | |
HfTe2 | −6.533 | −6.521 | 0.012 | |
Group 5 | VS2 | −6.779 | −6.777 | 0.002 |
VSe2 | −6.237 | −6.205 | 0.032 | |
VTe2 | −5.676 | −5.706 | −0.030 | |
NbS2 | −7.358 | −7.354 | 0.004 | |
NbSe2 | −6.815 | −6.812 | 0.003 | |
NbTe2 | −6.211 | −6.229 | −0.017 | |
TaS2 | −7.971 | −7.970 | 0.001 | |
TaSe2 | −7.354 | −7.353 | 0.001 | |
TaTe2 | −6.698 | −6.736 | −0.038 | |
Group 6 | MoS2 | −7.246 | −7.333 | −0.087 |
MoSe2 | −6.721 | −6.834 | −0.113 | |
MoTe2 | −6.165 | −6.317 | −0.151 | |
WS2 | −7.854 | −7.965 | −0.111 | |
WSe2 | −7.288 | −7.441 | −0.153 | |
WTe2 | −6.650 | −6.859 | −0.209 | |
