Investigation of external isotropic pressure effect on widening of bandgap, mechanical, thermodynamic, and optical properties of rubidium niobate using first-principles calculations for photocatalytic application

被引:16
作者
Ahmad, Shakeel [1 ,2 ]
Ur Rehman, Jalil [1 ,2 ]
Tahir, M. Bilal [1 ,2 ]
Alzaid, Meshal [3 ]
Shahzad, Khurram [4 ]
机构
[1] Khwaja Fareed Univ Engn & Informat Technol, Inst Phys, Rahim Yar Khan, Pakistan
[2] Khwaja Fareed Univ Engn & Informat Technol, Ctr Theoret & Computat Res CTCR, Rahim Yar Khan, Pakistan
[3] Prince Sattam Bin Abdulaziz Univ, Coll Engn, Dept Mech Engn, Al Kharj, Saudi Arabia
[4] King Abdulaziz Univ, Ctr Excellence Environm Studies, Jeddah 21589, Saudi Arabia
关键词
Rubidium niobate; Pressure effect; Thermodynamic properties; Optical features; Mechanical properties; ELECTRONIC-PROPERTIES; PEROVSKITE MATERIALS; PHYSICAL-PROPERTIES; ALKALI-METAL; KNBO3; TRANSITION; NANBO3; RBNBO3;
D O I
10.1007/s11082-023-04596-0
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
In this research, the optical, thermodynamic, mechanical, structural, and electronic properties of the rubidium niobate have been studied under the effect of pressure using first-principles calculations. The GGA-PBE approach in CASTEP is employed to explore the features of cubic crystal structures. It was observed that the energy bandgap rises from 1.443 to 1.973 eV and also shows indirect semiconductor nature at all pressures. During calculations, it was noted that it retains the cubic structure with decreasing lattice parameters from 4.073 to 3.684 angstrom. The pressure reduces the contribution of states/eV which take part in the formation of valence band and conduction band. Furthermore, it is mechanically stable according to Born stability criteria and has anisotropic nature because the anisotropic factor is unity. The Pugh's ratio and Poisson scale criteria indicate that it transforms from brittle to ductile nature. Cauchy pressure ranges from - 28.63 to 132.39 GPa, therefore it's non-metallic at low pressures and metallic at high pressures. The Vicker's hardness standards suggests that its hardness transforms from super hard to ultra-hard with rising trend from 42.24 to 139.61 GPa. Furthermore, the Debye temperature, thermal conductivity, and melting temperature increase from 647.43 to 846.45, 2.51 to 4.19, 2598.45-7064.58, respectively. Comprehensive investigation of optical features under pressure demonstrates that strong peaks of optical properties correspond to the ultraviolet spectrum region with a small shift of curves towards higher energies. Therefore, the examination suggests that the under-study material is a potential candidate for long-term photocatalytic activity.
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页数:24
相关论文
共 76 条
[1]   A review on photocatalytic remediation of environmental pollutants and H2 production through water splitting: A sustainable approach [J].
Ahmad, Kaleem ;
Ghatak, Himadri Roy ;
Ahuja, S. M. .
ENVIRONMENTAL TECHNOLOGY & INNOVATION, 2020, 19
[2]   Fabrication and Photocatalytic Applications of Perovskite Materials with Special Emphasis on Alkali-Metal-Based Niobates and Tantalates [J].
Ahmad, Tokeer ;
Farooq, Umar ;
Phul, Ruby .
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2018, 57 (01) :18-41
[3]   Effect of hydrostatic compression on physical properties of Li2TmSi3 (Tm = Ir, Pt, Rh, Os) with ground-state optical features [J].
Alam, M. A. ;
Shah, M. A. H. ;
Nuruzzaman, M. ;
Hadi, M. A. ;
Parvin, F. ;
Zilani, M. A. K. .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 156
[4]   DFT based investigations of BAWO4: Electronic and optical properties [J].
Ashraf, Robina ;
Shehzadi, Zanib ;
Mahmood, Tariq ;
Naeem, Samia ;
Shehzadi, Noreen ;
Iftikhar, Shan ;
Parveen, Zahida .
PHYSICA B-CONDENSED MATTER, 2021, 621
[5]   High-throughput density functional calculations to optimize properties and interfacial chemistry of piezoelectric materials [J].
Barr, Jordan A. ;
Lin, Fang-Yin ;
Ashton, Michael ;
Hennig, Richard G. ;
Sinnott, Susan B. .
PHYSICAL REVIEW MATERIALS, 2018, 2 (02)
[6]  
BHASKAR R, 1994, AM IND HYG ASSOC J, V55, P605, DOI 10.1080/15428119491018682
[7]  
Bloch Felix., 1928, Z PHYS, V52, P555, DOI [10.1007/bf01339455, DOI 10.1007/BF01339455, 10.1007/BF01339455]
[8]   Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications: First-principles calculations [J].
Bouziani, I. ;
Haman, Z. ;
Kibbou, M. ;
Essaoudi, I. ;
Ainane, A. ;
Ahuja, R. .
SUPERLATTICES AND MICROSTRUCTURES, 2021, 158
[9]  
Chauhan Ashish., 2014, J ANAL BIOANALYTICAL, V5, P1, DOI [10.4172/2155-9872.1000212, DOI 10.4172/2155-9872.1000212]
[10]   Mechanism of interlayer spacing on catalytic properties of MoS2 from ab-initio calculation [J].
Chen, Shuang ;
Pan, Yong .
APPLIED SURFACE SCIENCE, 2022, 599