Band offsets, dielectric dispersion and some applications of CdSe/GeO2 heterojunctions

Two DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at interfaces between two semiconductors, are analyzed in the present work. These methods are compared using several very different semiconductor pairs, and the conclusions about the advantages of each method are discussed. Overall, the alternating slabs method is recommended in those cases where epitaxial mismatch does not represent a significant problem.

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Engineering the Band Offsets at the Back Contact Interface for Efficient Kesterite CZTSSe Solar Cells

ACS Applied Energy Materials ◽

10.1021/acsaem.0c01932 ◽

2020 ◽

Vol 3 (11) ◽

pp. 10976-10982

Author(s):

Afei Zhang ◽

Zhaoyang Song ◽

Zhengji Zhou ◽

Yueqing Deng ◽

Wenhui Zhou ◽

...

Keyword(s):

Solar Cells ◽

Back Contact ◽

Contact Interface ◽

Band Offsets

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Investigation of Band Alignment for Hybrid 2D-MoS2/3D-β-Ga2O3 Heterojunctions with Nitridation

Nanoscale Research Letters ◽

10.1186/s11671-019-3181-x ◽

2019 ◽

Vol 14 (1) ◽

Cited By ~ 1

Author(s):

Ya-Wei Huan ◽

Ke Xu ◽

Wen-Jun Liu ◽

Hao Zhang ◽

Dmitriy Anatolyevich Golosov ◽

...

Keyword(s):

Valence Band ◽

Transition Metal Dichalcogenides ◽

Three Dimensional ◽

Optoelectronic Devices ◽

Band Alignment ◽

Band Offsets ◽

Group Iii ◽

Nanoelectronic Devices ◽

Metal Dichalcogenides ◽

Band Alignments

AbstractHybrid heterojunctions based on two-dimensional (2D) and conventional three-dimensional (3D) materials provide a promising way toward nanoelectronic devices with engineered features. In this work, we investigated the band alignment of a mixed-dimensional heterojunction composed of transferred MoS2 on β-Ga2O3($$ 2- $$2-01) with and without nitridation. The conduction and valence band offsets for unnitrided 2D-MoS2/3D-β-Ga2O3 heterojunction were determined to be respectively 0.43 ± 0.1 and 2.87 ± 0.1 eV. For the nitrided heterojunction, the conduction and valence band offsets were deduced to 0.68 ± 0.1 and 2.62 ± 0.1 eV, respectively. The modified band alignment could result from the dipole formed by charge transfer across the heterojunction interface. The effect of nitridation on the band alignments between group III oxides and transition metal dichalcogenides will supply feasible technical routes for designing their heterojunction-based electronic and optoelectronic devices.

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