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Updated: Mar 7, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Band Alignment at GaN/Single-Layer WSe2 Interface
Malleswararao Tangi1, Pawan Mishra1, Chien-Chih Tseng1
1Photonics Laboratory, Computer, Electrical, and Mathematical Sciences and Engineering (CEMSE) Division, ‡Physical Science and Engineering (PSE) Division, and §Imaging and Characterization Laboratory, King Abdullah University of Science and Technology (KAUST) , Thuwal 23955-6900, Saudi Arabia.
Abstract:
We study the band discontinuity at the GaN/single-layer (SL) WSe2 heterointerface. The GaN thin layer is epitaxially grown by molecular beam epitaxy on chemically vapor deposited SL-WSe2/c-sapphire. We confirm that the WSe2 was formed as an SL from structural and optical analyses using atomic force microscopy, scanning transmission electron microscopy, micro-Raman, absorbance, and microphotoluminescence spectra. The determination of band offset parameters at the GaN/SL-WSe2 heterojunction is obtained by high-resolution X-ray photoelectron spectroscopy, electron affinities, and the electronic bandgap values of SL-WSe2 and GaN. The valence band and conduction band offset values are determined to be 2.25 ± 0.15 and 0.80 ± 0.15 eV, respectively, with type II band alignment. The band alignment parameters determined here provide a route toward the integration of group III nitride semiconducting materials with transition metal dichalcogenides (TMDs) for designing and modeling of their heterojunction-based electronic and optoelectronic devices.

