Structure and Electronic Effects from Mn and Nb Co-doping for Low Band Gap BaTiO3 Ferroelectrics,The Journal of Physical Chemistry C

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Structure and Electronic Effects from Mn and Nb Co-doping for Low Band Gap BaTiO3 Ferroelectrics
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-07-01 , DOI: 10.1021/acs.jpcc.1c02539
Soham Mukherjee ₁ , Dibya Phuyal ₂ , Carlo U. Segre ₃ , Shyamashis Das ₄ , Olof Karis ₁ , Tomas Edvinsson ₅ , Håkan Rensmo ₁

Affiliation

We have investigated the doping-induced local structural and electronic effects in the recently developed low band gap room temperature ferroelectric Mn–Nb co-doped BaTiO₃. Experimental and theoretical Raman spectroscopies are utilized to quantify the Ti off-centering, identified to be the intrinsic origin of ferroelectricity in these systems. Mn and Nb exhibit contrasting doping behaviors that have remarkable effects on BaTiO₃ functionality. Jahn–Teller distorted Mn³⁺ is primarily associated with lowering of the bulk band gap, while charge-compensating Nb⁵⁺ off-centers within the O₆ octahedra, creating a polar mode that stabilizes the ferroelectric ground state. The charge neutral aliovalent Mn³⁺–Nb⁵⁺ pair effectively couples to the inherent ferroelectric instability of the BaTiO₃ lattice, restoring some spontaneous polarization lost by doping Mn³⁺ (d⁴) ions at Ti⁴⁺ (d⁰) sites.

中文翻译：

Mn 和 Nb 共掺杂对低带隙 BaTiO ₃铁电体的结构和电子效应

我们研究了最近开发的低带隙室温铁电 Mn-Nb 共掺杂 BaTiO _{3 中}掺杂引起的局部结构和电子效应。实验和理论拉曼光谱被用来量化 Ti 偏心，被确定为这些系统中铁电性的内在起源。Mn 和 Nb 表现出对比鲜明的掺杂行为，对 BaTiO _{3 的}功能有显着影响。Jahn-Teller 扭曲的 Mn ³⁺主要与体带隙的降低有关，而电荷补偿的 Nb ⁵⁺在 O ₆八面体内偏心，从而产生稳定铁电基态的极性模式。电中性异价锰³⁺ –Nb ⁵⁺对有效地耦合到 BaTiO ₃晶格的固有铁电不稳定性，恢复了在 Ti ⁴⁺ (d ⁰ ) 位点掺杂 Mn ³⁺ (d ⁴ ) 离子而失去的一些自发极化。

更新日期：2021-07-15

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