Ab initio study of two-dimensional MgAl2Se4 and MgIn2Se4 with high stability, high electron mobility, and high thermoelectric figure of merit

Fang, Wenyu; Kuang, Kuan; Xiao, Xiong; Wei, Haoran; Chen, Yue; Li, Mingkai; He, Yunbin

doi:10.1016/j.jallcom.2022.167586

Cited by 30 publications

(6 citation statements)

References 61 publications

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“…A large |γ| suggests it possesses strong phonon–phonon anharmonicity, leading to low lattice thermal conductivity. For instance, NaMgP and KMgP MLs show the maximums |γ| around 5.1 and 6.3 (Figure S11), comparable to those of 2D MgAl 2 Se 4 (∼6.2), indicating the strong phonon–phonon anharmonicity. Besides, the negative values of γ imply that these two MLs exhibit negative thermal expansion (NTE) properties .…”

Section: Resultsmentioning

confidence: 85%

Two-Dimensional AMgB (A = Na, K; B = P, As, Sb, Bi) with Promising Optoelectronic and Thermoelectric Performances

Yuan

Zhu

Fang

et al. 2023

ACS Appl. Electron. Mater.

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For the purpose of solar energy harvesting, we have predicted eight kinds of stable two-dimensional materials: AMgB (A = Na, K; B = P, As, Sb, Bi) based on first-principles calculations. The band gaps of AMgB monolayers (MLs for short) cover a wide range from 0.39 to 1.68 eV and all exhibit direct or quasi-direct band features. More encouragingly, AMgB MLs possess high acoustic phonon-limited carrier mobilities ranging from 103 to 107 cm2 V–1 s–1. In addition, noticeable optical absorption from the visible light to ultraviolet regimes has been predicted for AMgB MLs and the power conversion efficiencies (PCEs) are up to 22.06 and 16.26% for the proposed NaMgAs/NaMgSb and KMgP/KMgAs type-II heterojunctions. Moreover, combined with low thermal conductivity and fairly large power factor, considerable thermoelectric properties have been theoretically confirmed in AMgB MLs with the figure of merit (ZT) up to 1.15 (NaMgBi ML). Desired band gap, ultrahigh carrier mobility, excellent light absorption capacity, and high ZT values could render AMgB MLs promising candidates for low-dimensional optoelectronic and thermoelectric applications.

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Section: Resultsmentioning

confidence: 85%

Two-Dimensional AMgB (A = Na, K; B = P, As, Sb, Bi) with Promising Optoelectronic and Thermoelectric Performances

Yuan

Zhu

Fang

et al. 2023

ACS Appl. Electron. Mater.

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“…The phonon spectrum contains three acoustic phonon branches, namely transverse acoustic (TA) mode, out-of-plane (ZA) mode, and longitudinal acoustic (LA) mode, as well as fifteen optical phonon branches. The ZA mode, a particular out-of-plane transverse acoustic mode, should be quadratic about the Γ point, like other 2D materials such as graphene, stanene, 56–59 etc. Moreover, the main mechanism of heat conduction is caused by acoustic branches because of their great energy dispersion and large phonon relaxation time.…”

Section: Resultsmentioning

confidence: 99%

Novel 2D ferroelastic SnNX (X = Cl, Br) monolayers with anisotropic high carrier mobility and excellent thermoelectric transport properties

Liu,

Li,

Yang

et al. 2023

J. Mater. Chem. A

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“…We examine the mechanical stability of the material by evaluating its elastic constants. According to the Born-Huang criterion [41][42][43], we need to satisfy the following conditions,…”

Section: Stability and Electronic Propertiesmentioning

confidence: 99%

Effect of uniaxial compressive strain on the thermoelectric properties of two-dimensional HfNF

Chang,

Zhang,

et al. 2024

Phys. Scr.

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Two-dimensional transition metal nitride halides have shown promise in thermoelectric applications due to their low dimensionality, xcellent electron transfer properties, and quantum confinement of carriers. This study focuses on investigating the impact of uniaxial compressive strain on the stability,electronic and thermoelectric properties of monolayer HfNF through first-principles calculations. The research findings reveal that the semiconductor properties of monolayer HfNF remain unchanged under various strain conditions. Furthermore,the thermoelectric properties of monolayer HfNF materials are examined using Slack model and the Boltzmann transport theory under different strain conditions.The findings indicate that applying uniaxial compressive strains at temperatures of 500 K, 700K, and 900 K increase the Seebeck coefficients of n-type and p-type HfNF, resulting in an enhanced power factor for the material. Specifically, the power factor of p-type HfNF under uniaxial compressive strain increased by 83%, with the ZT value reaching 2.01 at 900 K, which is approximately 40% higher than the ZT value without strain. These results suggest that strain can be utilized as a modulation method to enhance the thermoelectric prop erties of materials. Moreover, the study suggests that two-dimensional HfNF holds great promise for thermoelectric applications when subjected to uniaxial compressive strain.

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Ab initio study of two-dimensional MgAl2Se4 and MgIn2Se4 with high stability, high electron mobility, and high thermoelectric figure of merit

Cited by 30 publications

References 61 publications

Two-Dimensional AMgB (A = Na, K; B = P, As, Sb, Bi) with Promising Optoelectronic and Thermoelectric Performances

Two-Dimensional AMgB (A = Na, K; B = P, As, Sb, Bi) with Promising Optoelectronic and Thermoelectric Performances

Novel 2D ferroelastic SnNX (X = Cl, Br) monolayers with anisotropic high carrier mobility and excellent thermoelectric transport properties

Effect of uniaxial compressive strain on the thermoelectric properties of two-dimensional HfNF

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