scholarly journals First-Principle Study on p-n Control of PEDOT-Based Thermoelectric Materials by PTSA Doping

Polymers ◽  
2021 ◽  
Vol 13 (20) ◽  
pp. 3518
Author(s):  
Hideki Arimatsu ◽  
Yuki Osada ◽  
Ryo Takagi ◽  
Takuya Fujima
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Material ◽  
Electromotive Force ◽  
First Principle ◽  
Density Of State ◽  
Large Power ◽  
Thermal Electromotive Force ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
P Type

PEDOT:Tos, a PSS-free PEDOT-based material, is a promising possible organic thermoelectric material for a practical conversion module because the material reportedly has a large power factor. However, since PEDOT:Tos is mainly reported to be a p-type thermoelectric material, the development of PSS-free PEDOT with n-type thermoelectric properties is desirable. Thus, in order to search for PSS-free PEDOT with n-type thermoelectric properties, we investigated the doping concentration of PTSA dependence of the thermoelectric property using the first-principle calculation. The band structure and the density of state indicated that the n-type thermal electromotive force was attributed to the electrons’ large effective mass. Such electrons were produced thanks to the binding of the dopant PTSA to the benzene ring. The contribution of the electron to the Seebeck coefficient increased with increasing PTSA doping concentrations.

Electronic structure and thermoelectric properties of Bi 2-x Sb x Te 3 (x = 0, 0.33, 0.67) by first principle calculation

2018 ◽  
Vol 5 (6) ◽  
pp. 14150-14154
Author(s):  
S. Ruamruk ◽  
K. Singsoog ◽  
P. Pilasuta ◽  
S. Paengson ◽  
W. Namhongsa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

A First-Principle Study of Fe-Doped Co3O4 on N-Doped Graphene as Electrocatalyst

2021 ◽  
Vol 897 ◽  
pp. 95-100
Author(s):  
Chun Ying Wang
Keyword(s):  
Catalytic Mechanism ◽  
Partial Density ◽  
First Principle ◽  
Fe Doping ◽  
Density Of State ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Doped Graphene ◽  
Adsorption Energies ◽  
Zinc Air Batteries

The metal-air batteries, especially the Zinc-air batteries, are great solutions to the growing energy crisis with excellent rechargeable capacity. ORR is the key electro-chemical reaction in Zinc-air batteries, and the development of the ORR efficiency is being studied extensively. The doping of transition metal in Co3O4, with the basement of N-doped graphene have been confirmed to have catalytic activity which can be comparable to Pt/C. Herein, the Fe-doped Co3O4 supported by N-doped graphene is constructed as the catalyst of ORR, and that without Fe doping is also constructed as comparison. Through first-principle calculation, it shows that the adsorption energies to O2 on the same site of each surface and on different sites on Fe-doped one. The partial density of state of the O2 adsorption system shows the effects of electron transfer and orbital hybridization on catalysis, which provide evidence to the catalytic mechanism with Fe doping. The energy changes of each step in ORR on catalyst with Fe doping and without Fe doping show the shortcomings of the simulation, including the spin of Fe atoms. Thus the study confirms that the adding of Fe contributes to the catalystic capability compared to the pure Co3O4.

scholarly journals The first principle calculation of improving p-type characteristics of BxAl1-xN

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Zhengqian Lu ◽  
Fang Wang ◽  
Yuhuai Liu
Keyword(s):  
First Principles ◽  
Hole Concentration ◽  
First Principles Calculation ◽  
Semiconductor Materials ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Inhibition Effect ◽  
Deep Ultraviolet ◽  
P Type

AbstractAlN is one of the third-generation semiconductor materials with wide application prospects due to its 6.2 eV band gap. In the application of semiconductor deep ultraviolet lasers, progress is slow due to the difficulty in obtaining p-type AlN with good performance. In this paper, the commonly used way of Mg directly as AlN dopant is abandoned, the inhibition effect of the B component on self-compensation of AlN crystal was studied. The improvement of self-compensation performance of AlN crystal by B component is studied by first principles calculation. The results show that the addition of B component can increase the hole concentration of AlN, which is conducive to the formation of p-type AlN.

Co-doping of magnesium with indium in nitrides: first principle calculation and experiment

RSC Advances ◽  
2016 ◽  
Vol 6 (6) ◽  
pp. 5111-5115 ◽  
Author(s):  
Zhiqiang Liu ◽  
Binglei Fu ◽  
Xiaoyan Yi ◽  
Guodong Yuan ◽  
Junxi Wang ◽  
...  
Keyword(s):  
Valence Band ◽  
Valence Band Maximum ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Band Maximum ◽  
Co Doping ◽  
P Type

The valence band maximum could be modified by specific states coupling, thus improving the p-type dopability in In–Mg co-doping GaN.

scholarly journals Computational Envision of Structural, Electronic, Mechanical and Thermoelectric Properties of PdXSn (X=Zr, Hf) half Heusler compounds

2022 ◽  
Author(s):  
Bindu Rani ◽  
Aadil Wani ◽  
Utkir Sharopov ◽  
Kulwinder Kaur ◽  
Shobhna Dhiman
Keyword(s):  
Band Gap ◽  
Thermoelectric Properties ◽  
Lattice Thermal Conductivity ◽  
First Principle ◽  
Heusler Compounds ◽  
Boltzmann Transport ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Good Thermal Stability ◽  
Indirect Band Gap

Half heusler compounds have gained attention due to their excellent properties and good thermal stability. In this paper, using first principle calculation and Boltzmann transport equation, we have investigated structural, electronic, mechanical and thermoelectric properties of PdXSn (X=Zr,Hf) half Heusler materials. These materials are indirect band gap semiconductors with band gap of 0.52 (0.44) for PdZrSn (PdHfSn). Calculations of elastic and phonon characteristics show that both materials are mechanically and dynamically stable. At 300K the magnitude of lattice thermal conductivity observed for PdZrSn is 15.16 W/mK and 9.53 W/mK for PdHfSn. The highest ZT value for PdZrSn and PdHfSn is 0.32 and 0.4 respectively.

scholarly journals The first principle calculation of improving p-type characteristics of  BXAl1-xN

2021 ◽  
Author(s):  
Zhengqian Lu ◽  
Fang Wang ◽  
Yuhuai Liu
Keyword(s):  
First Principles ◽  
Semiconductor Materials ◽  
First Principle ◽  
First Principles Calculations ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
The Third ◽  
Deep Ultraviolet ◽  
P Type ◽  
Application Prospects

Abstract AlN is one of the third-generation semiconductor materials with wide application prospects due to its 6.2eV band gap. In the application of semiconductor deep ultraviolet lasers, progress is slow due to the difficulty in obtaining p-type AlN with good performance. In this paper, the commonly used Mg dopants are abandoned, and the research on BAlN alloys is replaced. The improvement of the p-type properties of AlN crystals by B composition is studied by first-principles calculations. The results show that the addition of B composition can significantly inhibit the intrinsic n-type performance of AlN, which is beneficial to the formation of p-type AlN. At the same time, it has been found that when the composition of B reaches 19.5%, the BAlN compound semiconductor changes from n-type characteristics to p-type characteristics. PACS: 61.72.uj, 71.55.Eq, 73.61.Ey

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