Thermoelectric properties of two-dimensional hexagonal indium-VA

Bi, Jingyun; Han, Lihong; Wang, Qian; Wu, Liyuan; Quhe, Ruge; Lu, Pengfei

doi:10.1088/1674-1056/27/2/026802

Cited by 14 publications

(9 citation statements)

References 47 publications

(51 reference statements)

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“…The computed values of σ α 2 at two different temperatures are depicted as a function of chemical potential. The maximum PF mainly increases with a band-gap decrease, which could be associated with the increased electrical conductivity [74]. Similar to previous results, the PF also shows greater values in p-type doping as compared to n-type doping at higher temperature, and it increases with an increase in the doping level.…”

Section: Thermoelectric Propertiessupporting

confidence: 87%

Optical excitations and thermoelectric properties of two-dimensional holey graphene

2020

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Recently, holey graphene (HG) was synthesized successfully at atomic precision with regard to hole size and shape, which indicates that HG has interesting physical and chemical properties for energy and environmental applications. The shaping of the pores also transforms semimetallic graphene into semiconductor HG, which opens new doors for its use in electronic applications. We investigated systematically the structural, electronic, optical, and thermoelectric properties of HG structure using first-principles calculations. HG was found to have a direct band gap of 0.65 eV (PBE functional) and 0.95 eV (HSE06 functional); the HSE06 functional is in good agreement with experimental results. For the optical properties, we used single-shot G 0 W 0 calculations by solving the Bethe-Salpeter equation to determine the intralayer excitonic effects. From the absorption spectrum, we obtained an optical gap of 1.28 eV and a weak excitonic binding energy of 80 meV. We found large values of thermopower of 1662.59 μV/K and a better electronic figure of merit, ZT e , of 1.13 from the investigated thermoelectric properties. Our investigations exhibit strong and broad optical absorption in the visible light region, which makes monolayer HG a promising candidate for optoelectronic and thermoelectric applications.

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Section: Thermoelectric Propertiessupporting

confidence: 87%

Optical excitations and thermoelectric properties of two-dimensional holey graphene

2020

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“…It is worth noting that the Boltztrap package evaluates data according to the volume of the unit cell; therefore, in order to obtain volume-independent values of electrical conductivity, electrical–thermal conductivity, and PF, one needs to multiply the data by the volume of the unit cell. For the hexagonal InX (X = P, As, and Sb) structures, it was demonstrated that p-type systems have a higher PF than n-type ones, which is in contrary to our BX systems . Furthermore, in our BX structures, thermoelectric parameters as a function of temperature (Figure ) revealed that the ordering of the result is associated with the incremental atomic number (i.e., BP, BAs, and BSb).…”

Section: Resultscontrasting

confidence: 73%

Thermoelectric Characteristics of Two-Dimensional Structures for Three Different Lattice Compounds of B–C–N and Graphene Counterpart BX (X = P, As, and Sb) Systems

et al. 2021

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With the ever-increasing global requirement for energy-harvesting, the development of a promising thermoelectric material has become one of the main hot topics of material science. Due to the extraordinary properties of two-dimensional materials, this study is aimed at analyzing the thermoelectric characteristics of graphene counterparts, including BC 3 , BC 6 N, BC 6 N-rec (rectangular lattice), and BX systems (where X = P, As, and Sb). Using the firstprinciples calculations combined with the lattice Boltzmann method (DFT-BTE), it is shown that BC 6 N, a synthesized two-dimensional nanostructure, has the highest Seebeck coefficient comparable to that of MoS 2 . Nonetheless, it exhibits a low power factor due to the extremely low electrical conductivity. In contrast to BC 6 N, BSb presents the lowest Seebeck coefficient and intrinsically exhibits a high power factor. Interestingly, it is also shown that BSb could be suggested as a promising candidate for the cooling parts of thermoelectric devices. Similarly, in addition to the anisotropic properties, by a factor of five, BC 6 N-rec shows the highest power factor and a high operating temperature, which could be utilized in the heating parts of thermoelectric devices. Eventually, the results show that more investigations on two-dimensional structures with a high figure of merit are highly demanded for their use in thermoelectric applications.

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“…The computed the values of σα 2 at two different temperature is depicted as a function of chemical potential. The maximum PF mainly increases with band gap decreasing which could be associated to the increased electrical conductivity [61]. Similar to previous results the PF also shows larger values in p-type doping as compare to n-type doping at higher temperature and it is increases with doping level increasing.…”

Section: Thermoelectric Propertiessupporting

confidence: 86%

Optical excitations and thermoelectric properties of 2D holey graphene

Singh,

Shukla,

Ahuja

2020

Preprint

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Recently, holey graphene (HG) has successfully synthesized at atomic precission of hole size and shape. This shows interesting physical and chemical properties for energy and environmental applications. Shaping of the pores also transforms semimetallic graphene to semiconductor holey graphene, which opens new door for its use in electronic applications. We systematically investigated the structural, electronic, optical and thermoelectric properties of HG structure using firstprinciples calculations. HG was found to have a direct band gap with 0.65 eV (PBE functional), 0.95 eV (HSE06 functional) and HSE06 functional is in good agreement with experimental results. For the optical properties, we use single-shot G0W0 calculations by solving the Bethe-Salpeter equation to determining the intralayer excitonic effects. From the absorption spectrum, we obtained the optical gap of 1.28 eV and a week excitonic binding energy of 80 meV. We have found the large values of thermopower of 1662.59 µV/K and better electronic figure of merit, ZTe as 1.13 from the investigated thermoelectric properties. Our investigations exhibit strong and broad optical absorption in the visible light region, which makes HG monolayer a promising candidate for optoelectronic and thermoelectric applications.

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Thermoelectric properties of two-dimensional hexagonal indium-VA

Cited by 14 publications

References 47 publications

Optical excitations and thermoelectric properties of two-dimensional holey graphene

Optical excitations and thermoelectric properties of two-dimensional holey graphene

Thermoelectric Characteristics of Two-Dimensional Structures for Three Different Lattice Compounds of B–C–N and Graphene Counterpart BX (X = P, As, and Sb) Systems

Optical excitations and thermoelectric properties of 2D holey graphene

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