Strain engineering on electronic structure and carrier mobility in monolayer GeP<sub>3</sub>

Zeng, Bowen; Zhang, Xiaojiao; Dong, Yulan; Li, Mingjun; Yi, You‐Gen; Duan, Haiming

doi:10.1088/1361-6463/aac0a4

Cited by 52 publications

(37 citation statements)

References 48 publications

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“…The carrier relaxation time τ is estimated by the deformation potential theory, which has been extensively applied for 2D systems [6,27,28]. The calculated electron (hole) relaxation time at room temperature is 1.9 (6.2) × 10 −13 s, which is close to the results obtained by Zeng et al [29].…”

Section: Methodssupporting

confidence: 81%

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Gao

2021

Molecules

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Although some atomically thin 2D semiconductors have been found to possess good thermoelectric performance due to the quantum confinement effect, most of their behaviors occur at a higher temperature. Searching for promising thermoelectric materials at room temperature is meaningful and challenging. Inspired by the finding of moderate band gap and high carrier mobility in monolayer GeP3, we investigated the thermoelectric properties by using semi-classical Boltzmann transport theory and first-principles calculations. The results show that the room-temperature lattice thermal conductivity of monolayer GeP3 is only 0.43 Wm−1K−1 because of the low group velocity and the strong anharmonic phonon scattering resulting from the disordered phonon vibrations with out-of-plane and in-plane directions. Simultaneously, the Mexican-hat-shaped dispersion and the orbital degeneracy of the valence bands result in a large p-type power factor. Combining this superior power factor with the ultralow lattice thermal conductivity, a high p-type thermoelectric figure of merit of 3.33 is achieved with a moderate carrier concentration at 300 K. The present work highlights the potential applications of 2D GeP3 as an excellent room-temperature thermoelectric material.

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Section: Methodssupporting

confidence: 81%

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Gao

2021

Molecules

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“…Recently, GeP 3 and SnP 3 attracted more and more attentions [19][20][21][22][23][24], because their bulks, which have been synthesized many years ago, exhibit metallicity [25,26], while their monolayers and bilayers behave semiconductor properties with small indirect gap and high carrier mobility similar to phosphorene [19][20][21][22][23][24]. Importantly, SnP 3 monolayer was found to possess a low lattice thermal conductivity of ~4.97 Wm -1 K -1 at room temperature due to the low acoustic group velocity, strong dipole-dipole interactions and strong phonon-phonon scattering [27].…”

Section: Introductionmentioning

confidence: 99%

Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP3 monolayer

Wei

Wang

Fan

et al. 2020

Journal of Applied Physics

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Recent studies indicated the interesting metal-to-semiconductor transition when layered bulk GeP 3 and SnP 3 are restricted to the monolayer or bilayer, and SnP 3 monolayer has been predicted to possess high carrier mobility and promising thermoelectric performance. Here, we investigate the biaxial strain effect on the electronic and thermoelectric properties of SnP 3 monolayer. Our first-principles calculations combined with Boltzmann transport theory indicate that SnP 3 monolayer has the "pudding-mold-type" valence band structure, giving rise to a large p-type Seebeck coefficient and a high p-type power factor. The compressive biaxial strain can decrease the energy gap and result in the metallicity. In contrast, the tensile biaxial strain increases the energy gap, and increases the n-type Seebeck coefficient and decreases the n-type electrical conductivity. Although the lattice thermal conductivity becomes larger at a tensile biaxial strain due to the increased maximum frequency of the acoustic phonon modes and the increased phonon group velocity, it is still low, only e.g. 3.1 Wm −1 K −1 at room temperature with the 6% tensile biaxial strain. Therefore, SnP 3 monolayer is a good thermoelectric material with low lattice thermal conductivity even at the 6% tensile strain, and the tensile strain is beneficial to the increase of the n-type Seebeck coefficient.

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“…The bulk GeP3 was experimentally synthesized in 1970s, but its monolayer and bilayer nanostructures just have been studied recently [15]. Different from the bulk configuration, the monolayer GeP3 has a band gap of 0.56 eV at the PBE level, and it can be engineered by the biaxial stain [16,17]. Besides, the GeP3 monolayer also has better carrier mobility (10 3 cmV -1 s -1 ) than MoS2 [18], but much smaller than monolayer and bilayer SnP3.…”

Section: Introductionmentioning

confidence: 99%

The novel two-dimensional photocatalyst SnN₃with enhanced visible-light absorption for overall water splitting

Shen

Gao

et al. 2019

Nanoscale

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We propose a novel excellent two-dimensional photocatalyst SnN3 monolayer using first-principles calculations. The stability of SnN3 monolayer have been examined via formation energy, phonon spectrum and ab initio molecular dynamics calculations. Large optical absorption capacity plays significant role in the enhancement of photocatalytic splitting of water. The SnN3 monolayer have ultra-high optical absorption capacity in visible region, which is as three and four times as that of SnP3 and MoS2 monolayer, respectively. Available potential and appropriate band positions indicating the ability of overall water splitting even in a wide strain range.Electronic properties of SnN3 monolayer can also be engineered effectively via the external strain, such as the conversion from in-direct band gap to direct band gap. The applied electric field splits the energy levels due to Stark effect, resulting in states accumulation and smaller gap width.

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Strain engineering on electronic structure and carrier mobility in monolayer GeP₃

Cited by 52 publications

References 48 publications

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP3 monolayer

The novel two-dimensional photocatalyst SnN₃with enhanced visible-light absorption for overall water splitting

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Strain engineering on electronic structure and carrier mobility in monolayer GeP3

Cited by 52 publications

References 48 publications

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP3 monolayer

The novel two-dimensional photocatalyst SnN3with enhanced visible-light absorption for overall water splitting

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Product

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Strain engineering on electronic structure and carrier mobility in monolayer GeP₃

The novel two-dimensional photocatalyst SnN₃with enhanced visible-light absorption for overall water splitting