Exploring single-layered SnSe honeycomb polymorphs for optoelectronic and photovoltaic applications

Haq, Bakhtiar Ul; AlFaify, S.; Abdiche, A.; Butt, Faheem K.; Laref, A.; Shkir, Mohd.

doi:10.1103/physrevb.97.075438

Cited by 49 publications

(24 citation statements)

References 57 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The parameters of structural optimizations are in accordance with the results in the previous work [26]. Additionally, a SnSe monolayer in β-phase is a semiconductor with a 1.974 eV band gap in the PBE method, which has a larger band gap than that of SnSe in α-phase (the band gap values of α-SnSe are 0.90 eV indirect and 1.30 eV direct) [15,26]. Judging from the result of the DFT calculation, the most stable sites of structural optimizations for gas molecules on the β-SnSe layer are presented in Figure 2.…”

Section: Resultssupporting

confidence: 85%

“…Within 2D materials, monolayered graphene has been immensely researched due to its commendable properties [13]. However, the lack of an energy band gap limits its applications in the fields of field-effect transistors, gas sensors, and computer chips [14,15]. On the contrary, some 2D materials have a large band gap, but they are unstable in air, such as silicene [16] and phosphorenes [17], which hinders their commercial applications.…”

Section: Introductionmentioning

confidence: 99%

“…It has been reported that the adsorption behaviors of some small gas molecules on a GeS sheet [11], a SnS sheet [24], and an α-SnSe sheet [25]. Significatively, there are some reports pointing out that monolayered SnSe allotropes also show high thermoelectric performance, chemical stability, no toxicity, and earth abundance, which indicate that these monolayer SnSe allotropes can have a potential application in the field of next generation nano-photovoltaic devices and 2D optoelectronic material [15,26]. However, reports about the adsorption behaviors of β-SnSe for small gas molecules is scarce.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

et al. 2019

View full text Add to dashboard Cite

For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO2, CH2O, O2, NO2, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that β-SnSe sheet presents weak physisorption for CO and CO2 molecules with small adsorption energy and charge transfers, which show that a β-SnSe sheet is not suitable for sensing CO and CO2. The adsorption behavior of CH2O molecules adsorbed on a β-SnSe monolayer is stronger than that of CO and CO2, revealing that the β-SnSe layer can be applied to detect CH2O as physical sensor. Additionally, O2, NO2, and SO2 are chemically adsorbed on a β-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that β-SnSe has a potential application in detecting and catalyzing O2, NO2, and SO2 molecules.

show abstract

Section: Resultssupporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

et al. 2019

View full text Add to dashboard Cite

show abstract

“…It was also seen that the electronic band structure exhibits anisotropy behavior because the band dispersion profile is different along the high-symmetry point G-X and G-Y . This means that the possibility of the creation of electrons and holes depends on the band dispersion profile with the incident of electromagnetic radiation on a HG monolayer [64]. According to that, the excitation will appear at a different photon energy along the x and y directions (see Fig.…”

Section: B Optical Propertiesmentioning

confidence: 99%

Optical excitations and thermoelectric properties of two-dimensional holey graphene

2020

View full text Add to dashboard Cite

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.

show abstract

“…Interest in graphene and other two-dimensional (2D) materials such as MoS 2 and black phosphorus (BP) has continuously increased since the first isolation of graphene in 2004 1 . Tin (II) selenide (SnSe), tin (II) sulfide (SnS) and their alloys are an interesting class of 2D materials for a variety of reasons: their band gap falls between 0.9 eV (SnSe) and 1.5 eV (SnS) 2 – 4 , an important range for photovoltaic and optoelectronic applications 5 – 13 ; due to the in-plane anisotropy of the crystal, the optical and electronic properties depend on the in-plane direction of a device; and unlike a similar material, black phosphorus, they are fairly stable in air 13 – 15 . Furthermore, a very high thermoelectric figure of merit (ZT) value of 2.6 was reported in bulk SnSe, which showed dependence on the crystallographic direction 16 .…”

Section: Introductionmentioning

confidence: 99%

Optical phonons of SnSe(1−x)Sx layered semiconductor alloys

Sriv

Nguyen

Lee

et al. 2020

Sci Rep

View full text Add to dashboard Cite

The evolution of the optical phonons in layered semiconductor alloys SnSe(1-x)Sx is studied as a function of the composition by using polarized Raman spectroscopy with six different excitation wavelengths (784.8, 632.8, 532, 514.5, 488, and 441.6 nm). The polarization dependences of the phonon modes are compared with transmission electron diffraction measurements to determine the crystallographic orientation of the samples. Some of the Raman modes show significant variation in their polarization behavior depending on the excitation wavelengths. It is established that the maximum intensity direction of the Ag 2 mode of SnSe(1-x)Sx (0x1) does not depend on the excitation wavelength and corresponds to the armchair direction. It is additionally found that the lower-frequency Raman modes of Ag 1 , Ag 2 and B3g 1 in the alloys show the typical one-mode behavior of optical phonons, whereas the higher-frequency modes of B3g 2 , Ag 3 and Ag 4 show two-mode behavior.

show abstract

Exploring single-layered SnSe honeycomb polymorphs for optoelectronic and photovoltaic applications

Cited by 49 publications

References 57 publications

First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

Optical excitations and thermoelectric properties of two-dimensional holey graphene

Optical phonons of SnSe(1−x)Sx layered semiconductor alloys

Contact Info

Product

Resources

About