Structural stabilities, elastic and thermodynamic properties of Scandium Chalcogenides via first-principles calculations

► The structural stabilities, elastic and thermodynamic properties of ScS and ScSe have been predicted. ► Both compounds undergo a structural phase transition from B1 to B2-type phase. ► Linear pressure dependence of the bulk modulus and elastic constants for these compounds is found. ► Polycrystalline ScS and ScSe elastic parameters have been obtained. ► By analyzing the elastic constant and their related properties both compounds are found brittle in nature.