Irreversible phase transitions of the multiferroic oxide Mn3TeO6 at high pressures

Liu, LeiUppsala universitet,Mineralogi, petrologi och tektonik,CAEP, Natl Key Lab Shock Wave & Detonat Phys, Inst Fluid Phys, Mianyang 621999, Sichuan, Peoples R China (författare)

Due to their large bandgaps, multiferroic oxides, the promising candidates for overcoming the disadvantages of metal-halide perovskites as light absorbers, have so far very limited use in solar cell applications. Previous investigations demonstrate that high pressure represents an efficient tool for tuning the bandgap of multiferroic Mn3TeO6 (MTO). However, the underlying mechanism of the giant bandgap reduction discovered in MTO remains unclear, which critically prevents the design of next-generation light absorbers. In this study, we performed in situ x-ray diffraction analyses on the structure evolution of MTO upon compression and decompression, discovering a sequence of irreversible phase transitions R(3)over bar -> C2/c -> P2(1)/n. The experimental results, supported by electronic structure calculations, show the shortening of Mn-O-Mn bonding, and, to a lower extent, the decrease in connectivity of octahedra across the phase transition, explain the giant bandgap reduction of MTO. These findings will facilitate the design and synthesis of next-generation light absorbers in solar cells.

Geng, Hua Y.CAEP, Natl Key Lab Shock Wave & Detonat Phys, Inst Fluid Phys, Mianyang 621999, Sichuan, Peoples R China. (författare)
Pan, XiaolongCAEP, Natl Key Lab Shock Wave & Detonat Phys, Inst Fluid Phys, Mianyang 621999, Sichuan, Peoples R China. (författare)
Song, Hong X.CAEP, Natl Key Lab Shock Wave & Detonat Phys, Inst Fluid Phys, Mianyang 621999, Sichuan, Peoples R China. (författare)
Ivanov, SergeyUppsala universitet,Fasta tillståndets fysik,Moscow MV Lomonosov State Univ, Dept Chem, Leninskie Gory 1, Moscow 119991, Russia.(Swepub:uu)seriv993 (författare)
Mathieu, RolandUppsala universitet,Fasta tillståndets fysik(Swepub:uu)rma26208 (författare)
Weil, MatthiasTU Wien, Inst Chem Technol & Analyt, Getreidemarkt 9-164 SC, A-1060 Vienna, Austria. (författare)
Li, YanchunChinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China. (författare)
Li, XiaodongChinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China. (författare)
Lazor, PeterUppsala universitet,Mineralogi, petrologi och tektonik(Swepub:uu)petelazo (författare)
Uppsala universitetMineralogi, petrologi och tektonik (creator_code:org_t)

Ingår i:Applied Physics Letters: American Institute of Physics (AIP)121:40003-69511077-3118

Av författaren/redakt...: Liu, Lei; Geng, Hua Y.; Pan, Xiaolong; Song, Hong X.; Ivanov, Sergey; Mathieu, Roland; visa fler...; Weil, Matthias; Li, Yanchun; Li, Xiaodong; Lazor, Peter; visa färre...

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