Effects of Different Nano-Dopants on the Band Structure of LDPE

This study systematically analyzed the regulatory mechanisms of nanodoping on the electronic structure and properties of LDPE through quantum chemical calculations and simulations. DFT and first-principles calculations were employed to construct models of LDPE molecular chains as well as nanoparticles of <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$\text{MgO}, \text{SiO}_{2}$</tex>, and <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$\text{TiO}_{2}$</tex>, respectively, to simulate the effects of nanodoping on the band structure of LDPE. The energy levels of all three types of nanoparticles are relatively dispersed, and the incorporation of nanoparticles into LDPE introduces deeper trap energy levels, thereby capturing more holes and charges. Additionally, the study simulated the band structure variations of LDPE under a gradient in the number of nano MgO clusters, revealing that as the doping concentration increases, the number of energy levels in the LDPE/MgO system gradually increases.