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Using density functional tight-binding theory, we investigated the elasticproperties and deformation and failure behaviors of pristine and defectivecarbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strainalong armchair (AC) and zigzag (ZZ) directions. Two variants of carbonphosphide were studied and two types of carbon and phosphorous vacancies(single and double) were considered. It was found that carbon monovacancieshave the lowest formation energy, while phosphorous divacancies have thehighest one in both CP allotropes. A strong mechanical anisotropy for carbonphosphide was found with the Young\'s modulus and the failure stress along ZZdirection being an order of magnitude larger than those along AC direction. Inboth allotropes, the Youngs modulus, failure stress and strain are considerablyaffected by vacancies, especially along AC direction. Fracture of pristine CPmonolayer occurred via the rupture of phosphorous-phosphorous bonds when CPmonolayer is stretched along AC direction, while via the rupture ofcarbon-phosphorous bonds when stretched along ZZ direction. The failure strainand stress along the AC direction are affected only by phosphorous vacancies,while along the ZZ direction, they are almost equally affected by bothphosphorous and carbon vacancies. These understandings may provide usefulguidelines for potential applications of CP monolayers in nanoelectromechanicalsystems.

Mechanical Properties of Pristine and Defective Carbon-Phosphide Monolayers: A Density Functional Tight-Binding Study