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: <i>Ab initio</i> and Monte Carlo approaches
摘要： The effects of nonmagnetic impurity doping on magnetic and ferroelectric properties of multiferroic delafossite CuCrO2 are investigated by means of density functional theory calculations and Monte Carlo simulations. Density functional theory calculations show that replacing up to 30% of Cr3+ ions by Ga3+ ones does not significantly affect the remaining Cr-Cr superexchange interactions. Monte Carlo simulations show that CuCr1?xGaxO2 preserves its magnetoelectric properties up to x ≈ 0.15 with a spiral ordering, while it becomes disordered at higher fractions. Antiferromagnetic transition shifts towards lower temperatures with increasing x and eventually disappears at x ≈ 0.2. Our simulations show that Ga3+ doping increases the Curie-Weiss temperature of CuCr1?xGaxO2, which agrees well with experimental observations. Moreover, our results show that the incommensurate ground-state configuration is destabilized by Ga3+ doping under zero applied field associated with an increase of frustration. Finally, coupling between noncollinear magnetic ordering and electric field is reported for x ≤ 0.15 through simulating P -E hysteresis loops, which leads to ferroelectricity in the extended inverse Dzyaloshinskii-Moriya model.
关键词： CuCrO2,multiferroic,Monte Carlo simulations,ferroelectric properties,magnetic properties,density functional theory,delafossite,Ga doping
更新于2025-09-23 15:21:01
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Mg Doped CuCrO2 as Efficient Hole Transport Layers for Organic and Perovskite Solar Cells
摘要： The electrical and optical properties of the hole transport layer (HTL) are critical for organic and halide perovskite solar cell (OSC and PSC, respectively) performance. In this work, we studied the effect of Mg doping on CuCrO2 (CCO) nanoparticles and their performance as HTLs in OSCs and PSCs. CCO and Mg doped CCO (Mg:CCO) nanoparticles were hydrothermally synthesized. The nanoparticles were characterized by various experimental techniques to study the effect of Mg doping on structural, chemical, morphological, optical, and electronic properties of CCO. We found that Mg doping increases work function and decreases particle size. We demonstrate CCO and Mg:CCO as efficient HTLs in a variety of OSCs, including the first demonstration of a non-fullerene acceptor bulk heterojunction, and CH3NH3PbI3 PSCs. A small improvement of average short-circuit current density with Mg doping was found in all systems.
关键词： Mg doped CuCrO2,perovskite solar cells,hole transport layer,organic solar cells
更新于2025-09-11 14:15:04
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Mg and N co-doped CuCrO <sub/>2</sub> : A record breaking p-type TCO
摘要： We prepare CuCrO2 thin ?lms with magnesium and nitrogen dopants. The solid state reaction method is employed to produce CuCrO2 targets with three different concentrations of Mg (0%, 2.5%, and 5%). The targets are used in an RF sputtering system to prepare thin ?lms in the presence of N2 as the reactive gas. In this manner, Mg and N atoms, respectively, replace Cr and O sites in the CuCrO2 structure and enhance the electrical and optical properties of the host material. This cationic-anionic substitution yields a superior hole transport and results in an increased conductivity of (cid:2)278 S cm(cid:3)1 which is considered as a record for p-type conductivity in transparent conducting oxides. Moreover, the co-doped CuCrO2 demonstrates a bandgap of 3.52 eV and a transmittance of about 69% in the visible region.
关键词： transparent conducting oxides,RF sputtering,solid state reaction,Mg and N co-doped CuCrO2,p-type TCO
更新于2025-09-04 15:30:14