Theoretical Study of (La, Mn) Codoping on the Modification of Photonic Performance in BaTiO3 Materials

• DOI: 10.1021/acsami.4c20090
• Publication Date: 2025-03-22T08:30:14Z
• Authors: Zheng Kang; Mei Wu; Jiahao Li; Jieming Zhang; Haiyi Tian; Yunkai Wu; Xu Wang

This study aimed to investigate the structure, electronic, ferroelectric, and optical properties of primitive BaTiO3 (BTO) (Ba0.875La0.125)(Ti0.875Mn0.125)O3 (BLTM) using density functional theory generalized gradient approximation plane wave pseudopotential technique. Co-doping with (La, Mn) reduces tetragonality BTO, resulting in a pseudocubic configuration its unit cell. The incorporation dopant elements introduces impurity levels within material's band thereby reducing bandgap enhancing light absorption capability. Simultaneously, BLTM exhibits low effective carrier mass high electrical conductivity. Analysis reveals coefficient pronounced photorefractivity, red shift peak, demonstrating rates both infrared visible regions. results show that differences ionic radius electronegativity lead changes crystal structure chemical bonding materials, which turn affect electron cloud materials ultimately effectively improve material properties.