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arXiv · 2012.01076

Connection between Bandgap Evolution and Strains of Octahedron in non-Perovskite \b{eta}-MnO2 under pressure: A First Principle Study

L. Li·K. Bao·H. Xie·Y. C. Wang·X. B. Zhao·X. K. Feng·H. Y. Yu·B. B. Liu·Tian Cui
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Abstract

Lattice distortion due to octahedral rotation and distortion are high focussed, and it produces profound effect on a material's properties, such as its bandgap, magnetism and optical properties etc. Rutile-type \b{eta}-MnO2 is a wide used non-Perovskite magnetic material with octahedrons. We systematically studied its stability, electronic structures, magnetic structures, and optical properties within 0-100 GPa with density-functional theory (DFT). We find that the competition between bondlength and bonding angle leads its bandgap enlarging or shrinking within in the Pnnm phase with increasing pressure, because of the interaction of Mn-d and O-p states. We also find same pressure indused bandgap evolutions in the Pnnm phases of SiO2, GeO2, SnO2 and PbO2. The different ways of octahedral connection in Pnnm phase and Pa-3 phase leads to an interesting pressure-induced bandgap enlarging. And in the Pa-3 phase, the band gap can be tuned to 1.34 eV by pressure to meet the Shockley-Queisser limit. Moreover the two high pressure phases can be quenched to ambient pressure. Together with its mechanical, optical and antiferromagnetic properties, it ensures MnO2's application as a photovoltaic material for all working condition with multi-purpose. This study extends MnO2's application and give some new mechanism of pressure induced bandgap enlargement.

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L. Li, K. Bao, H. Xie, Y. C. Wang, X. B. Zhao, X. K. Feng, H. Y. Yu, B. B. Liu, Tian Cui. 2020-12-02. Connection between Bandgap Evolution and Strains of Octahedron in non-Perovskite \b{eta}-MnO2 under pressure: A First Principle Study. https://arxiv.org/abs/2012.01076

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