A computational insight of the physical properties of MoSX (X= Cl, Br, I) for green energy applications.

Conversely, the bulk modulus ( B 0 ) exhibits a decreasing trend along the same series, adhering to the inverse proportionality . 29,32 Furthermore, one can see from Table 1 , that bond length between Mo and S (denoted by d 1 ) remain unchanged, while it changes significantly between Mo and X (shown by d 2 ) atoms, which is due to difference in electronegativity.

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