标题： (Zn, Co)共掺杂BaTiO3的理论研究用于先进的能源和光子应用 显示英文标题

标题： Theoretical Investigation of (Zn, Co) co-Doped BaTiO3 for Advanced Energy and Photonic Applications

摘要： 鉴于能源技术的最新进展，迫切需要具有显著铁电和光电性能的无铅钛酸钡（BTO）基材料。 尽管实验上取得了显著进展，但从电子和原子角度的理论理解仍然模糊。 本研究采用广义梯度近似平面波赝势技术，基于密度泛函理论研究（Zn，Co）共掺杂BaTiO3（BZCT）的结构、电子、铁电和光学性能。 目的是确定（Zn，Co）共掺杂对钛酸钡性能增强的程度及其潜在机制。 我们的研究结果表明，将（Zn，Co）引入BaTiO3晶格显著增强了晶胞的四角性。 此外，铁电性能得到增强，自发极化强度高于纯BTO中的观察值，表现出优异的铁电性。 Hubbard+U算法的结果表明，BZCT的带隙减小。 同时，增强的铁电极化增加了材料的内建电场，有助于光生载流子的分离并提高光学吸收。 因此，光学吸收能力和光折变能力得到有效增强。 BZCT具有高自发极化和优异的光学性能，在能量存储和光伏领域可能成为有前景的候选材料。 显示英文摘要

摘要： In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials that exhibit remarkable ferroelectric and photoelectric properties. Notwithstanding the considerable experimental advances, a theoretical understanding from the electron and atomic perspectives remains elusive. This study employs the generalized gradient approximation plane wave pseudopotential technique to investigate the structural, electronic, ferroelectric, and optical properties of (Zn,Co) co-doped BaTiO3 (BZCT) based on density functional theory. The objective is to ascertain the extent of performance enhancement and the underlying mechanism of (Zn,Co) co-doping on barium titanate. Our findings reveal that incorporating (Zn,Co) into the BaTiO3 lattice significantly augments the tetragonality of the unit cell. Moreover, the ferroelectric properties are enhanced, with a spontaneous polarization stronger than that observed in pure BTO, exhibiting excellent ferroelectricity. The results of the Hubbard+U algorithm indicate that the band gap of BZCT is reduced. Concurrently, the enhanced ferroelectric polarization increases the built-in electric field of the material, facilitating the separation of photogenerated carriers and improving optical absorption. Consequently, the optical absorption ability and photorefractive ability are effectively enhanced. BZCT, with its high spontaneous polarization and outstanding optical properties, can be a promising candidate material in energy storage and photovoltaics.