光电子用无铅InXF3 (X=Sr和Ba)的结构、电子、光学和热力学性质的压力诱导DFT研究

IF 3.9 Q3 PHYSICS, CONDENSED MATTER
M Mohammed Shoaib Hussain, Mohamed Sheik Sirajuddeen M
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引用次数: 0

摘要

本研究利用第一性原理计算,探讨了无铅立方钙钛矿InSrF3和InBaF3在0 ~ 30 GPa压力下的结构、电子、光学和热力学性质。结构分析表明,InSrF3的平衡晶格常数为4.7915 Å, InBaF3的平衡晶格常数为5.1018 Å,地层能量计算证实了InSrF3具有更高的稳定性。电子性质显示出压力诱导的带隙减小,随着压力的增加,InBaF3从直接带隙(X-X) (0 GPa时4.802 eV eV)转变为间接带隙(X-M) (30 GPa时4.092 eV) (X-M), InBaF3保持直接带隙(X-X) (0 GPa时5.127 eV, 30 GPa时4.471 eV)。虽然带隙值随压力的增大而减小,但带隙值在压力下保持在近紫外范围内。我们注意到DOS的强度随压力的增大而减小。光学研究表明,随着压力的增加,静态介电常数和折射率增加,吸收峰红移,具有明显的紫外活性(在0 GPa下,InSrF3和InBaF3的吸收峰分别为5.041 eV和5.407 eV)。热力学性质表明,与InBaF3相比,InSrF3具有更高的体积模量(28.9 GPa)和德拜温度(273.9 K),具有更强的抗变形能力和更高的稳定性。这些结果突出了InSrF3和InBaF3在高压光电应用中的潜力,包括基于uv的器件和可调透明涂层。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Pressure induced DFT study on structural, electronic, optical, and thermodynamic properties of lead free InXF3 (X=Sr and Ba) for optoelectronic applications
This study explores the structural, electronic, optical, and thermodynamic properties of lead-free cubic Perovskite InSrF3 and InBaF3 under pressures ranging from 0 to 30 GPa using first-principles calculations. Structural analysis reveals equilibrium lattice constants of 4.7915 Å for InSrF3 and 5.1018 Å for InBaF3, with formation energy calculations confirming the greater stability of InSrF3. Electronic properties show a pressure-induced band gap reduction, with InSrF3 transitioning from a direct band gap (X-X) (4.802 eV eV at 0 GPa) to an indirect band gap (X-M) (4.092 eV at 30 GPa) (X-M) with increase in pressure and InBaF3 maintaining a direct band gap (X-X) (5.127 eV at 0 GPa, 4.471 eV at 30 GPa). Though the band gap values got reduced with pressure, the band gap values under pressure remain in the near UV range. It is noticed that intensity of the DOS decrease with pressure.
Optical studies indicate increased static dielectric constants and refractive indices with pressure, while absorption peaks redshift, with notable UV activity (peak absorption for InSrF3 at 5.041 eV and InBaF3 at 5.407 eV at 0 GPa). Thermodynamic properties reveal InSrF3's higher bulk modulus (28.9 GPa) and Debye temperature (273.9 K), signifying greater resistance to deformation and enhanced stability compared to InBaF3. These results highlight the potential of InSrF3 and InBaF3 for high-pressure optoelectronic applications, including UV-based devices and tunable transparent coatings.
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来源期刊
Computational Condensed Matter
Computational Condensed Matter PHYSICS, CONDENSED MATTER-
CiteScore
3.70
自引率
9.50%
发文量
134
审稿时长
39 days
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