Quantum capacitance engineering in homo and hetero bilayer structure of blue phosphorene electrode for supercapacitor applications: Using ab-initio calculation

被引:1
作者
Ahmad, Sarfraz [1 ]
Imran, Muhammad [2 ]
Niaz, Niaz Ahmad [3 ]
Hussain, Fayyaz [4 ]
Rasheed, Umbreen [4 ]
Tighezza, Ammar Mohamed [5 ]
Khalil, R. M. A. [4 ]
Irfan, M. [1 ]
机构
[1] Islamia Univ Bahawalpur, Inst Phys, Bahawalpur 63100, Pakistan
[2] Govt Coll Univ Faisalabad, Dept Phys, Faisalabad 38000, Pakistan
[3] Univ Glasgow, Sch Chem, Solid State Mat Res Grp, Glasgow G12 8QQ, Scotland
[4] Bahauddin Zakariya Univ Multan, Inst Phys, Mat Simulat Res Lab MSRL, Multan 60800, Pakistan
[5] King Saud Univ, Coll Sci, Dept Chem, POB 2455, Riyadh 11451, Saudi Arabia
关键词
Bilayer; Quantum capacitance; Surface charge density; DFT-D3; method; Supercapacitor; Becke-Johnson damping function; TOTAL-ENERGY CALCULATIONS; OPTICAL-PROPERTIES; GRAPHENE; PERFORMANCE; LIQUID; STRAIN;
D O I
10.1016/j.est.2024.113206
中图分类号
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号
0807 ; 0820 ;
摘要
In this work, the structural, electronic properties, quantum capacitance (CQ), Q ), surface charge density (Q), isosurface charge density difference and bader charge analysis of homo- and hetero-bilayer structures of BP, ZnO, GaN and hexagonal boron nitride forming supercapacitor electrode are studied. The effect of doping of Cu-atom in the substrate of homo- and hetero-bilayer was also investigated to modulate the charge storage and electronic properties of BP. All the properties are calculated theoretically using density functional theory (DFT). DFT-D3 method with the Becke-Johnson damping function is used as the dispersion correction factor for all the calculations. The calculated results find that hetero-bilayer structure gives better results as compared to homo-bilayer structure. In this work, results also revealed that doping of transition atoms significantly enhances the CQ Q and Q of hetero-bilayer structure. For the aqueous system, all the bilayers exhibited asymmetrical behaviour except the BP-ZnO hetero-bilayer. Cu-doped BP-ZnO (1554.8 mu C/cm2), 2 ), and Cu-doped BP-HBN (-1438.4 mu C/cm2) 2 ) heterobilayer structure is best for anode and cathode material. In the case of ionic/organic systems, all bilayers showed asymmetrical behaviour. Cu-doped BP-ZnO (-5250 mu C/cm2), 2 ), and BP-GaN (3660 mu C/cm2) 2 ) hetero-bilayer structure is the best cathode and anode material.
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页数:12
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