First Principles Computation on the Photovoltaic and Thermoelectric Properties of MAPbI3-xClx Perovskites

This research employs the first principles computation to simulate the chlorine (Cl) doping effect with different proportion (x value) on the photovoltaic and thermoelectric properties of bulk mixed halide methyl-ammonium lead perovskites (MAPbI3-xClx). In the study, the density functional theory (DFT) and Boltzmann transport equation (BTE) are applied to calculate the optical band gaps, electrical conductivity , carrier thermal conductivity , and Seebeck coefficient S. The density functional perturbation theory (DFPT) and Debye model are used to calculate the phonon thermal conductivity . Tuning the greatest thermoelectric figure of merit (ZT) with suitable solar absorbance range is the major target for our solar thermoelectric chip design. The simulation results reveal that doping Cl will increase the electronic conductivity, phonon thermal conductivity, and causes a blue shift in the light absorption. The main contribution to the total thermal conductivity is mainly from optical phonons, and the main absorbance wavelength locates in the ultraviolet and visible light region (40nm < < 700nm). When x=0.25, MAPbI2.75Cl0.25 achieves the optimized tuning for both light absorption coefficient α and figure of merit ZT in our simulation cases.

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Realizing and Adjusting the Thermoelectric Application of MoO3 Monolayer via Oxygen Vacancies

10.3762/bxiv.2019.76.v1 ◽

2019 ◽

Author(s):

Wenwen Zheng ◽

Wei Cao ◽

Ziyu Wang ◽

Huixiong Deng ◽

Jing Shi ◽

...

Keyword(s):

Thermal Conductivity ◽

Thermoelectric Properties ◽

First Principles ◽

Oxygen Vacancies ◽

Transport Theory ◽

Electronic Conductivity ◽

Boltzmann Transport ◽

Anisotropic Behavior ◽

Boltzmann Transport Theory ◽

Thermoelectric Application

We have investigated the thermoelectric properties of MoO3 monolayer and its defective structures with oxygen vacancies by using first-principles method combined with Boltzmann transport theory. Our results show that the thermoelectric properties of MoO3 monolayer exhibit an anisotropic behavior which is caused by the similar anisotropic phenomenon of electronic conductivity and thermal conductivity. Moreover, the creation of oxygen vacancies proves to be an effective way to enhance the ZT values of MoO3 monolayer which is caused by the sharp peak near the Fermi level in density of states. The increased ZT value can reach 0.84 along x-axis at 300K.

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Improvement of the thermoelectric properties of a MoO3 monolayer through oxygen vacancies

Beilstein Journal of Nanotechnology ◽

10.3762/bjnano.10.199 ◽

2019 ◽

Vol 10 ◽

pp. 2031-2038

Author(s):

Wenwen Zheng ◽

Wei Cao ◽

Ziyu Wang ◽

Huixiong Deng ◽

Jing Shi ◽

...

Keyword(s):

Thermal Conductivity ◽

Thermoelectric Properties ◽

Density Of States ◽

First Principles ◽

Figure Of Merit ◽

Oxygen Vacancies ◽

Transport Theory ◽

Boltzmann Transport ◽

Anisotropic Behavior ◽

Boltzmann Transport Theory

We have investigated the thermoelectric properties of a pristine MoO3 monolayer and its defective structures with different oxygen vacancies using first-principles methods combined with Boltzmann transport theory. Our results show that the thermoelectric properties of the MoO3 monolayer exhibit an evident anisotropic behavior which is caused by the similar anisotropy of the electrical and thermal conductivity. The thermoelectric materials figure of merit (ZT) value along the x- and the y-axis is 0.72 and 0.08 at 300 K, respectively. Moreover, the creation of oxygen vacancies leads to a sharp peak near the Fermi level in the density of states. This proves to be an effective way to enhance the ZT values of the MoO3 monolayer. The increased ZT values can reach 0.84 (x-axis) and 0.12 (y-axis) at 300 K.

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Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽

10.1039/c9ra04736k ◽

2019 ◽

Vol 9 (44) ◽

pp. 25900-25911 ◽

Cited By ~ 3

Author(s):

Esmaeil Pakizeh ◽

Jaafar Jalilian ◽

Mahnaz Mohammadi

Keyword(s):

Density Functional Theory ◽

Thermoelectric Properties ◽

First Principles ◽

Density Functional ◽

Transport Theory ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Functional Theory ◽

Boltzmann Transport Theory ◽

The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

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Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers

Physical Chemistry Chemical Physics ◽

10.1039/c8cp04723e ◽

2018 ◽

Vol 20 (45) ◽

pp. 28575-28582 ◽

Cited By ~ 19

Author(s):

Bhagwati Prasad Bahuguna ◽

L. K. Saini ◽

Rajesh O. Sharma ◽

Brajesh Tiwari

Keyword(s):

Density Functional Theory ◽

Transport Equation ◽

Thermoelectric Properties ◽

First Principles ◽

Density Functional ◽

Boltzmann Transport Equation ◽

Boltzmann Transport ◽

Hybrid Functional ◽

Functional Theory

We have investigated the structural, electronic and thermoelectric properties of GaS, GaSe and GaTe monolayers based on the first-principles approach by using density functional theory and the semi-classical Boltzmann transport equation.

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Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07242b ◽

2018 ◽

Vol 20 (3) ◽

pp. 1809-1816 ◽

Cited By ~ 6

Author(s):

Robert L. González-Romero ◽

Alex Antonelli ◽

Anderson S. Chaves ◽

Juan J. Meléndez

Keyword(s):

Thermal Conductivity ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Lattice Thermal Conductivity ◽

Boltzmann Transport Equation ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Functional Theory ◽

Anisotropic Thermal Conductivity

An ultralow lattice thermal conductivity of 0.14 W m−1 K−1 along the b⃑ axis of As2Se3 single crystals was obtained at 300 K by first-principles calculations involving density functional theory and the resolution of the Boltzmann transport equation.

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Thermoelectric characteristics of X$$_2$$YH$$_2$$ monolayers (X=Si, Ge; Y=P, As, Sb, Bi): a first-principles study

Scientific Reports ◽

10.1038/s41598-021-03280-1 ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Mohammad Ali Mohebpour ◽

Shobair Mohammadi Mozvashi ◽

Sahar Izadi Vishkayi ◽

Meysam Bagheri Tagani

Keyword(s):

Thermoelectric Materials ◽

First Principles ◽

Material Science ◽

Figure Of Merit ◽

Density Functional ◽

Room Temperature ◽

Boltzmann Transport Equation ◽

Boltzmann Transport ◽

Functional Theory ◽

The Density Functional Theory

AbstractEver since global warming emerged as a serious issue, the development of promising thermoelectric materials has been one of the main hot topics of material science. In this work, we provide an in-depth understanding of the thermoelectric properties of X$$_2$$ 2 YH$$_2$$ 2 monolayers (X=Si, Ge; Y=P, As, Sb, Bi) using the density functional theory combined with the Boltzmann transport equation. The results indicate that the monolayers have very low lattice thermal conductivities in the range of 0.09−0.27 Wm$$^{-1}$$ - 1 K$$^{-1}$$ - 1 at room temperature, which are correlated with the atomic masses of primitive cells. Ge$$_2$$ 2 PH$$_2$$ 2 and Si$$_2$$ 2 SbH$$_2$$ 2 possess the highest mobilities for hole (1894 cm$$^2$$ 2 V$$^{-1}$$ - 1 s$$^{-1}$$ - 1 ) and electron (1629 cm$$^2$$ 2 V$$^{-1}$$ - 1 s$$^{-1}$$ - 1 ), respectively. Si$$_2$$ 2 BiH$$_2$$ 2 shows the largest room-temperature figure of merit, $$ZT=2.85$$ Z T = 2.85 in the n-type doping ( $$\sim 3\times 10^{12}$$ ∼ 3 × 10 12 cm$$^{-2}$$ - 2 ), which is predicted to reach 3.49 at 800 K. Additionally, Si$$_2$$ 2 SbH$$_2$$ 2 and Si$$_2$$ 2 AsH$$_2$$ 2 are found to have considerable ZT values above 2 at room temperature. Our findings suggest that the mentioned monolayers are more efficient than the traditional thermoelectric materials such as Bi$$_2$$ 2 Te$$_3$$ 3 and stimulate experimental efforts for novel syntheses and applications.

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Thermoelectric performance of XI2 (X = Ge, Sn, Pb) bilayers

Chinese Physics B ◽

10.1088/1674-1056/ac474c ◽

2021 ◽

Author(s):

Nan Lu ◽

Jie Guan

Keyword(s):

Thermal Conductivity ◽

Figure Of Merit ◽

Density Functional ◽

Lattice Thermal Conductivity ◽

Transport Theory ◽

Boltzmann Transport ◽

Functional Theory ◽

Boltzmann Transport Theory ◽

Dimensionless Figure Of Merit ◽

Structure Calculations

Abstract We study the thermal and electronic transport properties as well as the TE performance of three two-dimensional XI2 (X = Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI2 monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1-1.7 Wm-1K-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the XI2 bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI2, which provides the tunability on their TE characteristics.

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First-principles study of the electronic structure and thermoelectric properties of LaOBiCh2 (Ch=S, Se)

Modern Physics Letters B ◽

10.1142/s0217984917502657 ◽

2017 ◽

Vol 31 (29) ◽

pp. 1750265 ◽

Cited By ~ 5

Author(s):

Guangtao Wang ◽

Dongyang Wang ◽

Xianbiao Shi ◽

Yufeng Peng

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Electronic Structures ◽

Figure Of Merit ◽

Transport Theory ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Boltzmann Transport Theory ◽

Better Than

We studied the crystal and electronic structures of LaOBiSSe and LaOBiSeS using first-principles calculations and confirmed that the LaOBiSSe (S atoms on the top of BiCh2 layer and Se atoms in the inner of it) is the stable structure. Then we calculate the thermoelectric properties of LaOBiSSe using the standard Boltzmann transport theory. The in-plane thermoelectric performance are better than that along the c-axis in this n-type material. The in-plane power factor [Formula: see text] of n-type LaOBiSSe is as high as 12 [Formula: see text]W/cmK2 at 900 K with figure of merit ZT = 0.53 and [Formula: see text]. The ZT maximum appears around [Formula: see text] in a wide temperature region. The results indicate that LaOBiSSe is a 2D material with good thermal performance in n-type doping.

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First-principles prediction of structural stability and thermoelectric properties of SrGaSnH

RSC Advances ◽

10.1039/d0ra09757h ◽

2021 ◽

Vol 11 (6) ◽

pp. 3304-3314

Author(s):

Enamul Haque ◽

Mizanur Rahaman

Keyword(s):

Thermal Conductivity ◽

Structural Stability ◽

Thermoelectric Properties ◽

First Principles ◽

Figure Of Merit ◽

Lattice Thermal Conductivity ◽

Phonon Scattering ◽

Thermoelectric Figure Of Merit ◽

Thermoelectric Figure

Weak anharmonicity: the weak anharmonicity leads to weak phonon scattering in SrGaSnH. Thus, SrGaSnH intrinsically possesses a high lattice thermal conductivity (kl).. Such large κl dramatically reduces the thermoelectric figure of merit.

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Ultra-low thermal conductivity and high thermoelectric performance of two-dimensional triphosphides (InP3, GaP3, SbP3 and SnP3): a comprehensive first-principles study

Nanoscale ◽

10.1039/c9nr08679j ◽

2020 ◽

Vol 12 (5) ◽

pp. 3330-3342 ◽

Cited By ~ 4

Author(s):

Zhehao Sun ◽

Kunpeng Yuan ◽

Zheng Chang ◽

Shipeng Bi ◽

Xiaoliang Zhang ◽

...

Keyword(s):

Thermal Conductivity ◽

Transport Equation ◽

Thermoelectric Properties ◽

First Principles ◽

Boltzmann Transport Equation ◽

Two Dimensional ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Low Thermal Conductivity ◽

Comprehensive Study

By performing first-principles calculations combined with the Boltzmann transport equation, we report a comprehensive study of the thermal and thermoelectric properties of monolayer triphosphides InP3, GaP3, SbP3 and SnP3.

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