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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
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Tl2O/WTe2 van der Waals heterostructure with tunable multiple band alignments.
Zhonglin He1, Yandong Ma1, Chengan Lei1
1School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shandanan Street 27, Jinan 250100, China.
The Journal of Chemical Physics
|February 24, 2020
Summary
This study explores tunable electronic properties in Tl2O/WTe2 van der Waals heterostructures (vdWHs). Applying strain or electric fields transforms the band alignment, enabling multifunctional electronic devices.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanoscience
Background:
- Two-dimensional van der Waals heterostructures (vdWHs) offer potential for miniaturized electronic devices.
- Achieving tunable band alignment in vdWHs is crucial but challenging.
- Few vdWHs with controllable electronic properties are currently reported.
Purpose of the Study:
- To investigate the electronic properties of Tl2O/WTe2 vdWH.
- To explore the tunability of band alignment and bandgap transitions.
- To identify potential applications in multifunctional electronic devices.
Main Methods:
- First-principles calculations were employed.
- Systematic investigation of electronic band structure.
- Analysis of band alignment under external stimuli (strain, electric field).
Main Results:
- Tl2O/WTe2 vdWH exhibits a direct bandgap semiconductor with straddling type-I band alignment.
- External strain or electric field induces a transition to staggered type-II band alignment.
- A direct-to-indirect bandgap transition was observed.
- Tunable multiple band alignments were successfully achieved.
Conclusions:
- Tl2O/WTe2 vdWH is a promising material for developing controllable and multifunctional electronic devices.
- The tunable band alignment offers significant design flexibility.
- This work contributes to the advancement of two-dimensional electronics.
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