Tunable electronic properties and optical properties of novel stanene/ZnO heterostructure: First-principles calculation

Cao, Hanxing; Zhou, Zhaobo; Zhou, Xiaolong; Cao, Jianchun

doi:10.1016/j.commatsci.2017.08.001

Cited by 49 publications

(13 citation statements)

References 52 publications

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“…Moreover, biaxial strains and an external electric field is applied to this heterostructure and is found to effectively tune the bandgap. Our results show that Sn/BeO heterostructure can be effectively made to harness the interesting properties of stanene, similar to Sn/h-BN [24] and Sn/ZnO [25].…”

Section: Introductionmentioning

confidence: 76%

Structural and electronic properties of Stanene-BeO heterobilayer

Chakraborty

Borgohain

Adhikary

2020

Mater. Res. Express

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Properties of Sn/BeO heterostructure formed with beryllium oxide (BeO) monolayer and 2D stanene (Sn) is studied in this work. The first-principle study is employed here to systematically investigate the structural stability and electrical properties of the Sn/BeO heterostructure. The results from simulations reveal that the introduction of BeO not only leads to a significant bandgap opening of 98 meV, but it also retains the various intrinsic electrical properties of stanene to a large extent. The effect of spin-orbit coupling (SOC) is studied both in pristine stanene as well as in Sn/BeO heterostructure. The Sn/BeO heterostructure shows the Rashba-type of spin-splitting under SOC, which is very promising for application in spintronic devices. Moreover, it is also observed that the bandgap can be tuned by applying external strain and electric field, while the characteristic Dirac cone is maintained throughout. The application of an external electric field is found to be more effective in bandgap modulation. It leads to a linear change in the bandgap, with a bandgap value of 402 meV for 4 V nm −1 . The results obtained from our study indicate that Sn/BeO heterostructure can be a suitable material for the development of spintronic devices.

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Section: Introductionmentioning

confidence: 76%

Structural and electronic properties of Stanene-BeO heterobilayer

Chakraborty

Borgohain

Adhikary

2020

Mater. Res. Express

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“…The stability of Gr/α-Fe 2 O 3 heterostructures was estimated by the binding energy ( E b ) as defined by Equation (1) [ 39 ]. The interfacial binding capability of Gr/α-Fe 2 O 3 heterostructures was evaluated on the basis of the interfacial formation energy ( E f ) that was calculated by Equation (2) [ 40 , 41 ]. The adsorption energy ( E ad ) of Gr/α-Fe 2 O 3 heterostructures was used to evaluated lithium adsorption behaviors as calculated by Equation (3) [ 42 , 43 ].…”

Section: Calculation Methodologymentioning

confidence: 99%

Interfacial Design on Graphene–Hematite Heterostructures for Enhancing Adsorption and Diffusion towards Superior Lithium Storage

2021

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Hematite (α-Fe2O3) is a promising electrode material for cost-effective lithium-ion batteries (LIBs), and the coupling with graphene to form Gr/α-Fe2O3 heterostructures can make full use of the merits of each individual component, thus promoting the lithium storage properties. However, the influences of the termination of α-Fe2O3 on the interfacial structure and electrochemical performance have rarely studied. In this work, three typical Gr/α-Fe2O3 interfacial systems, namely, single Fe-terminated (Fe-O3-Fe-R), double Fe-terminated (Fe-Fe-O3-R), and O-terminated (O3-Fe-Fe-R) structures, were fully investigated through first-principle calculation. The results demonstrated that the Gr/Fe-O3-Fe-R system possessed good structural stability, high adsorption ability, low volume expansion, as well as a minor diffusion barrier along the interface. Meanwhile, investigations on active heteroatoms (e.g., B, N, O, S, and P) used to modify Gr were further conducted to critically analyze interfacial structure and Li storage behavior. It was demonstrated that structural stability and interfacial capability were promoted. Furthermore, N-doped Gr/Fe-O3-Fe-R changed the diffusion pathway and made it easy to achieve free diffusion for the Li atom and to shorten the diffusion pathway.

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“…All geometric structures in this work are calculated by the Cambridge Serial Total Energy Package (CASTEP) module of the Materials studio software on the basis of DFT [ 29 , 30 ]. The exchange-correlation energies are described by the generalized gradient approximation (GGA) with Perdew–Burke–Ernzerh (PBE) [ 31 , 32 ], and a plane-wave cutoff energy of 400 eV is adopted.…”

Section: Calculation Models and Methodsmentioning

confidence: 99%

The Impact of Iron Adsorption on the Electronic and Photocatalytic Properties of the Zinc Oxide (0001) Surface: A First-Principles Study

et al. 2018

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The structural stability, electronic structure, and optical properties of an iron-adsorbed ZnO (0001) surface with three high-symmetry adsorption sites are investigated with first-principle calculations on the basis of density functional theory and the Hubbard-U method. It is found that the iron adatom in the H3 adsorption site of ZnO (0001) surface has the lowest adsorption energy of −5.665 eV compared with T4 and Top sites. For the Top site, compared with the pristine ZnO (0001) surface, the absorption peak located at 1.17 eV has a red shift, and the elevation of the absorption coefficient is more pronounced in the visible-light region, because the Fe-related levels are introduced in the forbidden band and near the Fermi level. The electrostatic potential computation reveals that the work function of the ZnO (0001) surface is significantly decreased from 2.340 to 1.768 eV when iron is adsorbed on the Top site. Furthermore, the degradation mechanism based on the band structure is analyzed. It can be concluded that the adsorption of iron will promote the separation of photoinduced carriers, thus improving the photocatalytic activity of ZnO (0001) surface. Our study benefits research on the photocatalytic activity of ZnO and the utilization rate of solar energy.

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Tunable electronic properties and optical properties of novel stanene/ZnO heterostructure: First-principles calculation

Cited by 49 publications

References 52 publications

Structural and electronic properties of Stanene-BeO heterobilayer

Structural and electronic properties of Stanene-BeO heterobilayer

Interfacial Design on Graphene–Hematite Heterostructures for Enhancing Adsorption and Diffusion towards Superior Lithium Storage

The Impact of Iron Adsorption on the Electronic and Photocatalytic Properties of the Zinc Oxide (0001) Surface: A First-Principles Study

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