The two-dimensional MoSi2N4 monolayer as a representative material in the MA2Z4 system has excellent light absorption properties. This article uses first-principles calculations to explore the effect of Z-site atoms on material properties. The study found that the lattice structure of MoSi2N4 monolayer did not change significantly after doping with P atoms at the Z site. After doping with 25% of P atoms, the light absorption performance is slightly reduced, and the absorption peak moves in the direction of ultraviolet light. When we replaced all the N atoms in the material with P atoms, the number of excited states of the material in the visible light region is greatly increased. Moreover, compared with the MoSi2N4 single layer, the light absorption performance of the MoSi2P4 single layer is greatly enhanced, and the peak light absorption intensity is 2.74 times higher than that before doping.
The annealing effects on Pb0.97La0.03Sc0.45Ta0.45Ti0.1O3 (PLSTT) ceramics prepared by the solid-state reaction method are systemically investigated using experimental and theoretical techniques. Comprehensive studies are performed on the PLSTT samples by varying annealing time (AT) from t (=0, 10, 20, 30, 40, 50 and 60) h. The properties involving ferroelectric polarization (FP), electrocaloric (EC) effect, energy harvesting performance (EHP) and energy storage performance (ESP) are reported, compared and contrasted. All these features are seen to gradually improve with the increase in AT, and they all reach the climaxed-shaped values and then decrease by further increasing the AT. For t = 40 h, the maximum FP (23.2 µC/cm2) is attained at an electric field of 50 kV/cm, while the high EHP effects (0.297 J/cm3) and positive EC are achieved (for ΔT~0.92 K and ΔS~0.92 J/(K·kg)) at 45 kV/cm. The EHP value of the PLSTT ceramics increased by 21.7% while the polarization value was enhanced by 33.3%. At t = 30 h, the ceramics have attained the best ESP value of 0.468 J/cm3 with an energy loss of 0.05 J/cm3. We strongly believe that the AT plays a crucial role in the optimization of different traits of the PLSTT ceramics.
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