First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce1-xTmxO2 (Tm=Co, Ni) for solar cell applications

被引:6
作者
Mirza, Shafaat Hussain [1 ]
Abbas, Zeesham [2 ]
Parveen, Amna [3 ]
Shaikh, Shoyebmohammad F. [4 ]
机构
[1] RIPHAH Int Univ, Fac Engn & Appl Sci, Dept Phys, I-14 Campus Islamabad, Islamabad, Pakistan
[2] Sejong Univ, Dept Nanotechnol & Adv Mat Engn, Seoul, South Korea
[3] Gachon Univ, Coll Pharm, 191 Hambakmeo Ro, Incheon 21936, South Korea
[4] King Saud Univ, Coll Sci, Dept Chem, POB 2455, Riyadh 11451, Saudi Arabia
关键词
GGA; optical properties; thermodynamic properties; thermoelectric properties; solar cell; ceria; CEO2-ZRO2 MIXED OXIDES; OPTICAL-PROPERTIES; STABILITY;
D O I
10.1088/1402-4896/ad6641
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The properties of CeO2 thin films, such as their memory store capabilities, visual transparency, chemical and thermal durability, adjustable energy band topologies, and high oxygen storage capacity have captured the attention of scientists. The energy band dispersions for Ce1-xTmxO2 (Tm = Co, Ni; x = 12.5%) are calculated to get insight into the characteristics of the materials under investigation. The anticipated energy bandgaps for Ce1-xCoxO2 and Ce1-xNixO2 are 2.6 and 2.7 eV, respectively, in the spin up arrow channel. However, both compounds show metallic character in inspin down arrow channel. The phenomena of photon absorption/dispersion by the host materials can be elucidated using dielectric function epsilon(omega) of Ce1-xTmxO2 (Tm = Co, Ni; x = 12.5%). Significant photon absorption can be noted in UV and IR regions for Ce1-xTmxO2 (Tm = Co, Ni; x = 12.5%) in spin up arrow and spin down arrow channels, respectively. Ce1-xTmxO2 (Tm = Co, Ni; x = 12.5%) exhibits a minimal photon reflection, approximately 15%. Ce1-xNixO2 shows excellent thermoelectric characteristics as its ZT value is high (1.8 at 1000K) compared to Ce1-xCoxO2. Based on their thermodynamic properties, Ce1-xTmxO2 (Tm = Co, Ni; x = 12.5%) are thermodynamically stable compounds.
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页数:22
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