In-plane band bending in hexagonal monolayer 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>WS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>
 by edge polarization

Shin, Eun-Ha; Kim, Hanchul; Kim, Yong‐Sung

doi:10.1103/physrevb.99.205427

Cited by 2 publications

(3 citation statements)

References 29 publications

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“…Combining ΔMCs and electrostatic potential, we can ascribe the band bending to edge imbalance charges. Negative (positive) imbalance charges arise at S (Mo/W) terminated edge, which consists with former research [44].…”

Section: Undoped Mos 2 /Ws 2 Vdw Heterojunctionsupporting

confidence: 60%

“…In this work, we mainly measure the edge band bending and band gap narrowing of MoS2/WS2 vdW heterojunction. First principle simulation has predicted that in a hexagonal WS2 plate and shows that S terminated edges display a n-type feature while W terminated edges display a p type feature [44] indicating that edge band should be sensitive to edge structure.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Edge induced band bending in van der Waals heterojunctions: A first principle study

Kang

Liao

et al. 2020

Nano Res.

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The dangling bond free nature of two-dimensional (2D) material surface/interface makes van der Waals (vdW) heterostructure attractive for novel electronic and optoelectronic applications. But in practice, edge is unavoidable and could cause band bending at 2D material edge analog to surface/interface band bending in conventional three-dimensional (3D) materials. Here, we report a first principle simulation on edge band bending of free standing MoS 2 /WS 2 vdW heterojunction. Due to the imbalance charges at edge, S terminated edge causes upward band bending while Mo/W terminated induces downward bending in undoped case. The edge band bending is comparable to band gap and could obviously harm electronic and optoelectronic properties. We also investigate the edge band bending of electrostatic doped heterojunction. N doping raises the edge band whereas p doping causes a decline of edge band. Heavy n doping even reverses the downward edge band bending at Mo/W terminated edge. In contrast, heavy p doping doesn't invert the upward bending to downward. Comparing with former experiments, the expected band gap narrowing introduced by interlayer potential gradient at edge is not observed in our free-standing structures and suggests substrate's important role in this imbalance charge induced phenomenon.

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