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Related Experiment Video

Updated: Jan 13, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Published on: October 12, 2019

Tailoring Band Alignment toward a Type-I to Type-II Transition via Composition Engineering in Layered Perovskite

Chunbao Feng^1,2, Mingjun Li¹, Hao Qu¹

¹School of Electronic Science and Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, China.

The Journal of Physical Chemistry Letters

|January 12, 2026

Summary

Composition engineering in layered perovskite heterostructures enables a switch from type-I to type-II band alignment. This facilitates efficient charge exciton separation, crucial for advanced solar cell performance.

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Last Updated: Jan 13, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Published on: October 12, 2019

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Low Pressure Vapor-assisted Solution Process for Tunable Band Gap Pinhole-free Methylammonium Lead Halide Perovskite Films

Low Pressure Vapor-assisted Solution Process for Tunable Band Gap Pinhole-free Methylammonium Lead Halide Perovskite Films

Published on: September 8, 2017

Area of Science:

Materials Science
Condensed Matter Physics
Solid State Chemistry

Background:

Efficient charge exciton separation in type-II heterostructures is critical for high-performance solar cells.
Layered perovskite heterostructures offer tunable electronic properties for optoelectronic applications.

Purpose of the Study:

To investigate the structural and electronic properties of (MX2)2(AMTP)2MX4 perovskite heterostructures.
To demonstrate composition engineering for controlling band alignment transitions (type-I to type-II).
To elucidate the mechanisms behind charge separation in these heterostructures.

Main Methods:

Systematic investigation of structural and electronic properties.
Calculation of projected band structures.
Band-decomposed charge-density analyses.
Analysis of plane-averaged charge-density difference.

Main Results:

Composition engineering successfully tuned band alignment from type-I to type-II.
Type-II alignment arises from orbital disparities, localizing VBM and CBM on different sublayers.
An interfacial built-in electric field promotes electron-hole separation.
Identified type-II heterostructures show suitable direct band gaps and strong optical transitions.

Conclusions:

A cation-anion coupled composition-engineering strategy achieves designer band-alignment transitions.
The electronic structure origin and charge-transfer mechanism of type-II perovskite heterojunctions are clarified.
Provides theoretical guidance for band-structure engineering in 2D perovskite optoelectronics.