Mn-doped MgFeO3 for UV–visible optoelectronics: A combined experimental and DFT study

IF 4.2 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Optical Materials Pub Date : 2025-10-08 DOI:10.1016/j.optmat.2025.117600

S. Dahri , M.Y. Messous , O. AitMellal , A. Jabar , L. Bahmad , L.B. Drissi , R. Ahl Laamara

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Abstract

This study investigates the synthesis and property tuning of Mn-doped MgFeO₃ perovskites, focusing on their structural, electronic, and optical behaviors. Samples with 1 %, 3 %, and 6 % Mn doping were synthesized using a co-precipitation method. X-ray diffraction (XRD) confirmed the successful incorporation of Mn without disrupting the orthorhombic perovskite phase (Pnma space group), while changes in lattice constants and crystallite size were observed. X-ray fluorescence (XRF) verified elemental composition, and infrared (IR) spectroscopy supported the structural integrity through vibrational mode analysis. Electronic structure calculations revealed p-type semiconducting behavior in the down-spin channel, indicating spin-dependent charge transport. UV–visible spectroscopy, supported by DFT-based optical calculations, showed strong absorption in the UV–visible range up to 600 nm (∼2 eV), with intense UV absorption. The band gap showed a slight increase with Mn addition, from 1.80 eV (undoped) to 1.97 eV (6 % Mn), suggesting good band edge stability. Optical anisotropy was evident, with directional variation in absorption along the xx, yy, and zz crystallographic axes. These findings demonstrate that Mn-doped MgFeO₃ combines spin-polarized p-type conductivity, broad and intense optical absorption, and anisotropic behavior, making it a strong candidate for UV–visible polarization-sensitive photodetectors and other advanced optoelectronic sensing applications.

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mn掺杂MgFeO3用于紫外可见光电子学：实验与DFT相结合的研究

本研究研究了mn掺杂MgFeO3钙钛矿的合成和性能调整，重点研究了它们的结构、电子和光学行为。采用共沉淀法合成了Mn掺杂率分别为1%、3%和6%的样品。x射线衍射（XRD）证实Mn的成功掺入没有破坏正交钙钛矿相（Pnma空间群），同时观察到晶格常数和晶粒尺寸的变化。x射线荧光（XRF）验证了元素组成，红外（IR）光谱通过振动模式分析支持了结构的完整性。电子结构计算揭示了下自旋通道中的p型半导体行为，表明自旋相关的电荷输运。基于dft的光学计算支持的紫外可见光谱显示，在紫外可见范围内强吸收高达600 nm (~ 2 eV)，具有强烈的紫外吸收。随着Mn的加入，带隙略有增加，从1.80 eV（未掺杂）增加到1.97 eV (6% Mn)，显示出良好的带边稳定性。光学各向异性明显，吸收沿xx、yy和zz晶体轴方向变化。这些发现表明，mn掺杂的MgFeO3结合了自旋极化的p型电导率、广泛而强烈的光吸收和各向异性行为，使其成为紫外-可见偏振敏感光电探测器和其他先进光电传感应用的强有力候选材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Optical Materials 工程技术-材料科学：综合

CiteScore

6.60

自引率

12.80%

发文量

1265

审稿时长

38 days

期刊介绍： Optical Materials has an open access mirror journal Optical Materials: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. The purpose of Optical Materials is to provide a means of communication and technology transfer between researchers who are interested in materials for potential device applications. The journal publishes original papers and review articles on the design, synthesis, characterisation and applications of optical materials. OPTICAL MATERIALS focuses on: • Optical Properties of Material Systems; • The Materials Aspects of Optical Phenomena; • The Materials Aspects of Devices and Applications. Authors can submit separate research elements describing their data to Data in Brief and methods to Methods X.