Strain engineering in novel α-SbP binary material with tensile-robust and compress-sensitive band structures

Suo, Ying; Huang, Zongyu; Liu, Huating; Liao, Yujie; Liu, Fei; Qi, Xiang; Zhong, Jianxin

doi:10.1016/j.physe.2021.114623

Cited by 11 publications

(5 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Bond angles of Sb–P–Sb and P–Sb–P in this study are 104.7 and 90.1°, respectively. The bond lengths and slab height, h , are in excellent agreement with refs , .…”

Section: Resultssupporting

confidence: 86%

“…Both band gaps agree excellently with those of previous predictions. 20,22 The predicted indirect and direct gaps showed a difference of ∼0.05 eV. Single-layer 2D α-SbP is a ferroelectric semiconductor showing n-type-like characteristics as shown in Figure 2 with the Fermi level corrected to zero.…”

Section: Resultsmentioning

confidence: 99%

“…Single-layer 2D α-SbP has been established both in theory and experiment to be a multidirectional ferroelectric layered semiconductor with an in-plane spontaneous polarization around 3.47 × 10 –10 cm –1 and has been proposed for applications in 2D memory devices and optoelectronics such as photodetectors and solar energy conversion . The large polarization is caused by an immense electronegativity difference of the light (P) and heavy (Sb) elements in addition to their displacement in the polarization plane . The mechanism for the ferroelectric transition of α-SbP is similar to that of 2D group IV monochalcogenide compounds requiring bond breaking and reformation and thus is easily exfoliated using a similar technique.…”

Section: Introductionmentioning

confidence: 99%

“…21 The large polarization is caused by an immense electronegativity difference of the light (P) and heavy (Sb) elements in addition to their displacement in the polarization plane. 22 The mechanism for the ferroelectric transition of α-SbP is similar to that of 2D group IV monochalcogenide compounds requiring bond breaking and reformation and thus is easily exfoliated using a similar technique. The out-of-plane atomic-layer buckling is flexible and shows diverse properties.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Colossal In-Plane and Out-of-Plane Shift Photocurrents in Single-Layer Two-Dimensional α-Antimonide Phosphorus

Kaner

Wei

Raza

et al. 2022

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

For materials lacking inversion symmetries, an interband transition induced by a photon may result in excited electrons (holes) experiencing a spatial shift leading to generation of directional photocurrents. This phenomenon known as bulk photovoltaic effect (BPVE) shift photocurrent (SPC) has recently attracted immense attention owing to its potential in generating photovoltages that are not restricted by Shockley–Queisser limitations imposed by materials’ electronic band gaps. The BPVE was recently reformulated in a quantum mechanics viewpoint as the change in the geometrical phase upon photoexcitation and can now be promptly calculated from Bloch wave functions generated by first-principles calculations. The SPC of an electron (hole) is robust against crystal defects and impurities both in the interior and the surface and can be less dissipative and ultrafast. Herein, an emergence of colossal SPC in a pristine two-dimensional (2D) single-layer α-SbP crystal is predicted from first-principles calculations. An external electric field is further applied on the 2D crystal, and a large SPC enhancement is achieved. The locations of the SPC peaks due to both in-plane and out-of-plane responses suggest that α-SbP can generate a large photocurrent both in visible-light and ultraviolet regions. Single-layer 2D α-SbP is thus an excellent material for strong SPC. This finding is thus expected to open a pathway to exploring efficient photovoltaic devices based on monolayer α-SbP and similar materials.

show abstract

“…Bond angles of Sb–P–Sb and P–Sb–P in this study are 104.7 and 90.1°, respectively. The bond lengths and slab height, h , are in excellent agreement with refs , .…”

Section: Resultssupporting

confidence: 86%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Colossal In-Plane and Out-of-Plane Shift Photocurrents in Single-Layer Two-Dimensional α-Antimonide Phosphorus

Kaner

Wei

Raza

et al. 2022

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…In 2021, the optoelectronic properties of α-SbP monolayer under biaxial strain were studied by Huang et al and their results showed that under the applying of tensile strain, the band gap value of α-SbP increases firstly and then decreases. In the process of applying compressive strain, the band gap value decreases linearly and semiconductor-metal transition occurs at −5% strain and the optical absorption peak is concentrated in the ultraviolet region [46]. Recently, the stability and piezoelectric properties of binary compounds of SbP and BiP with six types of different structure phases, i.e., α, β, γ, δ, λ, and ψ phases, have been systematically investigated [47].…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of the effect of mole fraction on the electronic and optical properties of a binary armchair antimonene−phosphorene nanoribbon

Allahverdikhani,

Barvestani,

Meshginqalam

2024

Phys. Scr.

View full text Add to dashboard Cite

In this work, the electronic and optical properties of a binary armchair antimonene-phosphorene nanoribbon have been studied with variation of the P mole fraction by first principles calculation method based on density functional theory. The calculated cohesive energy shows that the stability of the binary SbP nanoribbon increases by increasing the molar fraction of phosphorus to 100%. We show that the band gap of SbP nanoribbons can be modified by applying different mole fractions. The band gap value of SbP nanoribbon increases firstly up to mole fractions of approximately 50% and then decreases with P mole fractions of 55 to 80% and then increases with mole fractions of 85 to 100%. A direct to indirect and an indirect to direct gap transition occurs at 5 to 75% (except for 35%) and 80 to 100% mole fractions, respectively. The optical properties of the mentioned structures with different mole fractions are analyzed, and it is found that the optical properties of binary SbP nanoribbons changed by P mole fraction, the light absorption peak is mainly concentrated in the ultraviolet region. Comparing with the pure antimonene, the light absorption is significantly enhanced after increasing the mole fraction of phosphorus to 100%. From theoretical point of view, we expect that our results can offer promising applications in electronic and optical nanodevices.

show abstract

Adsorption studies of air pollutants on α-SbP with density functional theory

Li,

Wang

et al. 2023

Theor Chem Acc

View full text Add to dashboard Cite

Strain engineering in novel α-SbP binary material with tensile-robust and compress-sensitive band structures

Cited by 11 publications

References 46 publications

Colossal In-Plane and Out-of-Plane Shift Photocurrents in Single-Layer Two-Dimensional α-Antimonide Phosphorus

Colossal In-Plane and Out-of-Plane Shift Photocurrents in Single-Layer Two-Dimensional α-Antimonide Phosphorus

Theoretical investigation of the effect of mole fraction on the electronic and optical properties of a binary armchair antimonene−phosphorene nanoribbon

Adsorption studies of air pollutants on α-SbP with density functional theory

Contact Info

Product

Resources

About