First principles study of single-layer SnSe2 under biaxial strain and electric field: Modulation of electronic properties

Hien, Nguyen Dinh; Cường, Nguyễn Quốc; Bui, Le Minh; Dinh, Pham Cong; Nguyen, Chương V.; Phuc, Huynh V.; Hiếu, Nguyễn Văn; Jappor, Hamad Rahman; Phuong, Le T.T.; Hoi, Bui D.; Nhan, Le C.; Hieu, Nguyen N.

doi:10.1016/j.physe.2019.03.025

Cited by 58 publications

(16 citation statements)

References 26 publications

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“…Electronic property modulation on low-dimensional materials like 2D materials is a hot issue and has been widely investigated. − For instance, application of an electric field has been found to modulate the band gap of the GeC bilayer . As reported, an external electric field can also tune the band gap of the SnC/BAs heterostructure linearly and induce a semiconductor-to-metal transition in the presence of a strong electric field .…”

Section: Introductionmentioning

confidence: 99%

Electric Field-Tunable Structural Phase Transitions in Monolayer Tellurium

Wang

Shen

et al. 2020

ACS Omega

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Electronic properties of monolayer tellurium (Te) with three proposed atomic configurations under external electric field were investigated through first-principles calculations. The calculated results demonstrate that α-Te and γ-Te have indirect band gaps, whereas β-Te, when no electric field is applied, can be considered as a direct semiconductor. An interesting structural change occurs in α- and γ-phase Te under a specific electric field strength, as does a change in structural chirality. In the presence of a perpendicular electric field, the band gaps can be modified and drawn close to 0 eV at a certain critical electric field strength. Before that, the band gaps of α-Te and γ-Te are nearly constant, while that of β-Te shows a quadratic relationship to electric field strength. These findings not only enrich our understanding of the electronic properties of monolayer tellurium but also show that monolayer tellurium has tremendous potential in nanoscale electronic devices owing to its tunable band gaps.

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Section: Introductionmentioning

confidence: 99%

Electric Field-Tunable Structural Phase Transitions in Monolayer Tellurium

Wang

Shen

et al. 2020

ACS Omega

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“…Due to their optoelectronic, microelectronic, and high thermoelectric performance, chalcogenide compounds have now become an intense area of scientific research. 17 − 21 Currently, chalcogenides are very interesting for applications in all industrial sectors. 22 So far, SnS, 23 , 24 SnTe, 25 , 26 SnSe, 27 − 29 GeSe, 30 , 31 GeTe, 32 − 34 PbS, 35 − 37 PbTe, 38 − 40 and PbSe 41 , 42 are among the most studied category of IV–VI semiconductor chalcogenides.…”

Section: Introductionmentioning

confidence: 99%

“…Some of these compounds display ferroelectricity, paraelectricity, and superconductivity. − In addition, most IV–VI compounds have a band gap size that makes them suitable for devices such as infrared detectors and lasers, nanoelectronics, and thermoelectrics. , Semiconductor chalcogenides are a special class of IV–VI compound materials that contain at least one element of the following: tellurium (Te), selenium (Se), sulphur (S), or polonium (Po). Due to their optoelectronic, microelectronic, and high thermoelectric performance, chalcogenide compounds have now become an intense area of scientific research. − Currently, chalcogenides are very interesting for applications in all industrial sectors . So far, SnS, , SnTe, , SnSe, − GeSe, , GeTe, − PbS, − PbTe, − and PbSe , are among the most studied category of IV–VI semiconductor chalcogenides.…”

Section: Introductionmentioning

confidence: 99%

Semiconducting Chalcogenide Alloys Based on the (Ge, Sn, Pb) (S, Se, Te) Formula with Outstanding Properties: A First-Principles Calculation Study

et al. 2021

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Very recently, a new class of the multicationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula has been successfully fabricated and characterized experimentally [Zihao Deng et al. , Chem. Mater. 32, 6070 ( 2020 )]. Motivated by the recent experiment, herein, we perform density functional theory-based first-principles calculations in order to investigate the structural, mechanical, electronic, optical, and thermoelectric properties. The calculations of the cohesive energy and elasticity parameters indicate that the alloy is stable. Also, the mechanical study shows that the alloy has a brittle nature. The GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4 eV (0.3 eV using spin–orbit coupling effect). The optical analysis illustrates that the first peak of Im(ε) for the GeSnPbSSeTe alloy along all polarization directions is located in the visible range of the spectrum which renders it a promising material for applications in optical and electronic devices. Interestingly, we find an optically anisotropic character of this system which is highly desirable for the design of polarization-sensitive photodetectors. We have accurately predicted the thermoelectric coefficients and have calculated a large power factor value of 3.7 × 10 11 W m –1 K –2 s –1 for p-type. The high p-type power factor is originated from the multiple valleys near the valence band maxima. The anisotropic results of the optical and transport properties are related to the specific tetragonal alloy unit cell.

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“…The common types of SnSe 2 are 18R, 4H, 2H, and the 1T plane. − It also has a hexagonal layered structure ( a = b = 3.81 Å and c = 6.14 Å, 3 mp structure). Its indirect band gap is between 1.07 and 1.7 eV, and its direct band gap is between 1.84 and 2.04 eV. ,− The variable number of layers makes SnSe 2 nanosheets have adjustable band gap characteristics, which can have a great application value in the desired band gap, giving them a broad application prospect in the new generation of ultrafast fiber lasers, optoelectronics, and flexible devices. − In 2013, Su et al . reported that the mechanically exfoliated SnSe 2 crystals have a higher carrier mobility of 8.6 cm 2 V –1 s –1 .…”

Section: Introductionmentioning

confidence: 99%

Electrochemical Peeling Few-Layer SnSe₂ for High-Performance Ultrafast Photonics

Liu

et al. 2020

ACS Appl. Mater. Interfaces

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In recent years, the photoelectric properties and nonlinear optical properties of layered metal chalcogenides (LMCs) have attracted extensive attentions. Because of lower phonon thermal conductivity, larger energy storage rate, and larger electron mobility, LMCs are widely studied in the fields of thermoelectric energy conversion, battery electrode materials, and semiconductor devices. As 2D LMCs, SnSe2 nanosheets (Ns) are connected to each other by van der Waals force, which makes it possible to use electrochemical methods to help peel off the thin layer structure. Two-dimensional SnSe2 has obvious adjustable band gap characteristics. Its thickness can be controlled to keep it on the desired band gap. In this article, we prepared a thin layer of SnSe2 by electrochemical methods and detected its nonlinear optical characteristics. It shows that our prepared materials have good optical absorption characteristics; it has a modulation depth of 15% and a saturation intensity of 61 MW/cm2. To investigate the nonlinear effects of SnSe2 in short and long cavities, the Q-mode-locking phenomenon was first achieved in a fiber laser with cavity length of 6 m. After increasing the cavity length to 56 m, the pump power is adjusted to achieve an adjustable repetition frequency from MHz to GHz in turn in an Er-doped fiber laser through utilizing an SnSe2 incorporating a tapered fiber as a saturable absorber (SA). The nonlinear optical properties of thin layer SnSe2 are fully proven, which opens a new way for advanced photonics, optical communication, laser measurement, and other fields.

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First principles study of single-layer SnSe2 under biaxial strain and electric field: Modulation of electronic properties

Cited by 58 publications

References 26 publications

Electric Field-Tunable Structural Phase Transitions in Monolayer Tellurium

Electric Field-Tunable Structural Phase Transitions in Monolayer Tellurium

Semiconducting Chalcogenide Alloys Based on the (Ge, Sn, Pb) (S, Se, Te) Formula with Outstanding Properties: A First-Principles Calculation Study

Electrochemical Peeling Few-Layer SnSe₂ for High-Performance Ultrafast Photonics

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First principles study of single-layer SnSe2 under biaxial strain and electric field: Modulation of electronic properties

Cited by 58 publications

References 26 publications

Electric Field-Tunable Structural Phase Transitions in Monolayer Tellurium

Electric Field-Tunable Structural Phase Transitions in Monolayer Tellurium

Semiconducting Chalcogenide Alloys Based on the (Ge, Sn, Pb) (S, Se, Te) Formula with Outstanding Properties: A First-Principles Calculation Study

Electrochemical Peeling Few-Layer SnSe2 for High-Performance Ultrafast Photonics

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Electrochemical Peeling Few-Layer SnSe₂ for High-Performance Ultrafast Photonics