First principle studies on electronic structure and charge density of potato starch

The electronic and chemical bonding properties of biomaterial potato starch within the density functional theory are presented in this paper, with the aim to be used in electrochemical devices and biomedical applications. In the density of states and projected density of states analysis, the energy difference between the highest occupied molecular orbital and lowest unoccupied molecular orbital is reduced by 2.9 eV, which exhibits the semi-conducting behaviour of modified potato starch in the presence of NaI salt. Calculated charge density predicts the bonding properties and crystal orbital overlap population analysis exhibits the increase of amorphous nature and ionic conductivity due to sodium ion concentration. In this theoretical study, different behaviours of modified potato starch are clearly seen in the presence of NaI salt.