In thepresentwork,theelasticproperties(in-planestiffnessandYoung'smodulus)ofgraphdiyne,atwo- dimensional latticeof sp–sp2-hybridizedcarbonatomssimilartographene,arestudiedusingaself- consistent chargedensityfunctionaltight-binding(SCC-DFTB)method.Theobtainedresultsindicatethat as thelengthofthegraphdiyneincreasesinthe x-direction, thein-planestiffnessandYoung'smodulus increase and finally approachconstantvaluesforlongerlengths.Furthermore,basedonthecalculated density ofstates(DOS),weobservedthatgraphdiyneisasemiconductorwithabandgapenergyof 0.43 eV.AmoleculardynamicssimulationbasedontheSCC-DFTBmethodisalsousedtocalculatethe elastic propertiesofgraphdiyneat five temperaturesbetween300and1500K.Ourresultsindicatethat the in-planestiffnessandYoung'smodulusofgraphdiynedecreaseasthetemperatureoftheenviron- ment increases.Finally,weinvestigatedtheeffectofdifferentvacanciesonthemechanicalandelectronic properties ofgraphdiyne.Ourresultsrevealthatincreasingthenumberofremovedcarbonatomsleads to adecreaseintheelasticparametersandbandgapenergyofgraphdiyne.
