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Transition metal dichalcogenides (TMDCs) belong to technologically importantcompounds. We have explored the structural, elastic, bonding, optoelectronicand some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in detailsvia ab-initio technique in this study. Elastic anisotropy indices, atomicbonding character, optoelectronic properties and thermo-physical parametersincluding melting temperature and minimum phonon thermal conductivity areinvestigated for the first time. All the TMDCs under investigation possesssignificant elastic anisotropy and layered structural features. ZrX2 (X = S,Se, Te) compounds are fairly machinable, and ZrS2 and ZrSe2 are moderatelyhard. ZrTe2, on the other hand, is significantly softer. Both covalent andionic bondings contribute in the crystals. Electronic band structurecalculations display semiconducting behavior for ZrS2 and ZrSe2 and metallicbehavior for ZrTe2. Energy dependent optoelectronic parameters exhibit goodcorrespondence with the underlying electronic energy density of statesfeatures. ZrX2 (X = S, Se, Te) compounds absorb ultraviolet radiationeffectively. The reflectivity spectrum, R(w), remains over 50% in the energyrange from 0 eV to 20 eV for ZrTe2. Therefore, this TMDC has wide band andnonselective high reflectivity and can be used as an efficient reflector toreduce solar heating. Debye temperature, melting point and minimum phononthermal conductivity of the compounds under study are low and show excellentcorrespondence with each other and also with the elastic and bondingcharacteristics.

Structural, elastic, bonding, optoelectronic, and some thermo-physical  properties of transition metal dichalcogenides ZrX2 (X = S, Se, Te): Insights  from ab-initio calculations