综合第一性原理研究氧化镤钠(NaPaO3):揭示静水压力下的结构、电学、力学和热力学性质

Q2 Physics and Astronomy
Md Kaab Bin Hossen, Istiak Ahmed Ovi, Md Anas Bin Hossen, Md Adil Hossain
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引用次数: 0

摘要

钙钛矿材料由于其广泛的应用,在材料科学和工程领域受到了广泛的关注。对于潜在的太阳能材料& &;本文利用密度泛函理论(DFT)分析了其光电应用。具体来说,在0 ~ 60 GPa的不同静水压力下,研究了NaPaO3的结构、电学、热力学、光学和力学性能。压力诱导效应的特征是原子间距离的减小,导致钙钛矿结构的晶格常数和单位胞体积的显著降低。利用广义梯度近似法(GGA)研究了NaPaO3的平衡结构性质、弹性特性、能带结构和态密度。当压力达到60gpa时,该化合物在所有结构构型中都表现出机械稳定性。复合材料表现出从韧性到脆性的转变,B/G比值从0 GPa时的2.188上升到60 GPa时的10.422,表明复合材料的刚度增加,压力下的变形能力降低。该带结构最初在3.208 eV的常压下被发现,随着压力的增加接近费米能级,表明其在半导体应用中的潜力。详细的波段结构分析,以及部分的&;总态密度(PDOS和TDOS)揭示了化合物的电子行为。在静水压力下,NaPaO3表现出优异的机械和光电特性,使其成为光伏和太阳能电池板技术的有力候选材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Comprehensive first-principle investigation of sodium protactinium oxide (NaPaO3): Unraveling structural, electrical, mechanical, and thermodynamic properties under hydrostatic pressure
Perovskite materials have gained substantial attention in materials science and engineering for their numerous applications. For potential solar material & optoelectronic application it was analyzed in this study using the density functional theory (DFT). Specifically, the structural along with the electrical, thermodynamic, optical, and mechanical properties of NaPaO3 were investigated under different hydrostatic pressures, ranging from 0 to 60 GPa. The pressure-induced effects were characterized by a reduction in interatomic distance, resulting in a significant decrease in the lattice constant and unit cell volume of the perovskite structure. Utilizing the generalized gradient approximation (GGA), the study delved into the equilibrium structural properties, elastic characteristics, energy band structure, and density of states of NaPaO3. The compound shows mechanical stability in all structural configurations when pressure is applied up to 60 GPa. The compound exhibits a transition from ductile to brittle behavior, with the B/G ratio rising from 2.188 at 0 GPa to 10.422 at 60 GPa, indicating increased stiffness and reduced deformability under pressure. The band structure, initially found at 3.208 eV under normal pressure, approaches the Fermi level with increasing pressure, indicating its potential in semiconductor applications. Detailed analyses of band structures, and partial & total density of states (PDOS and TDOS) reveal the electronic behaviors of the compound. NaPaO3 exhibited remarkable mechanical and optoelectronic attributes under hydrostatic pressure, making it a strong candidate for applications in photovoltaics and solar panel technologies.
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来源期刊
Physics Open
Physics Open Physics and Astronomy-Physics and Astronomy (all)
CiteScore
3.20
自引率
0.00%
发文量
19
审稿时长
9 weeks
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