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Using a computationally efficient and validated Perdew\u2013Burke\u2013Ernzerhof generalized gradient approximation with density functional theory+U correction approach, we systematically engineered the heterointerface by rotating the ZnO monolayer at 15\n \n \n \n <\/jats:tex-math>\n \n \n \n \n \u2218<\/mml:mo>\n <\/mml:msup>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n , 30\n \n \n \n <\/jats:tex-math>\n \n \n \n \n \u2218<\/mml:mo>\n <\/mml:msup>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n , and 45\n \n \n \n <\/jats:tex-math>\n \n \n \n \n \u2218<\/mml:mo>\n <\/mml:msup>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n relative to a fixed GaN monolayer. Our results show that rotation induces a superlattice that systematically reduces the band gap from 2.94 eV (non-rotated) to 1.42 eV (45\n \n \n \n <\/jats:tex-math>\n \n \n \n \n \u2218<\/mml:mo>\n <\/mml:msup>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n rotated), while simultaneously broadening optical absorption well into the visible light spectrum. Specifically, we observed enhanced interlayer interactions between Zn and N, and Ga and O atoms, leading to the formation of bonds and pronounced monolayer buckling. Specific rotated configurations, particularly the 15\n \n \n \n <\/jats:tex-math>\n \n \n \n \n \u2218<\/mml:mo>\n <\/mml:msup>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n structure, maintain a type-II band alignment suitable for driving the water redox reactions at pH 0 and pH 7, and retain a significant built-in electric field for efficient charge separation and increase exciton lifetime. This work establishes controlled rotation as a potent strategy for tailoring the electronic and optical properties of vdW heterostructures, providing a clear design principle for developing high-efficiency, solar-driven photocatalysts.\n <\/jats:p>","DOI":"10.1088\/2053-1583\/ae83c8","type":"journal-article","created":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T22:48:56Z","timestamp":1782773336000},"page":"035015","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["A DFT study of rotationally twisted 2D ZnO\/GaN van der Waals heterostructures: the role of twisting angle on band gap, band edges, and optical absorption"],"prefix":"10.1088","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-6304-7816","authenticated-orcid":true,"given":"Ela","family":"Tobias","sequence":"first","affiliation":[{"name":"University of the Philippines Los Ba\u00f1os"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4121-0090","authenticated-orcid":true,"given":"Darwin B","family":"Putungan","sequence":"additional","affiliation":[{"name":"University of the Philippines Los Ba\u00f1os"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2026,7,20]]},"reference":[{"key":"tdmae83c8bib1","first-page":"p 11","type":"book","article-title":"Hydrogen as a clean energy","author":"Pandit","year":"2022"},{"key":"tdmae83c8bib2","first-page":"pp 249","type":"conference-proceedings","article-title":"Hydrogen as a fuel for power generation\u2014a review","author":"Kumar","year":"2022"},{"key":"tdmae83c8bib3","doi-asserted-by":"publisher","first-page":"4348","DOI":"10.3390\/en16114348","type":"journal-article","article-title":"Environmental assessment of hydrogen utilization in various applications and alternative renewable sources for hydrogen production: a review","volume":"16","author":"Amin","year":"2023","journal-title":"Energies"},{"key":"tdmae83c8bib4","doi-asserted-by":"publisher","first-page":"97","DOI":"10.54097\/hset.v59i.10066","type":"journal-article","article-title":"The current status of hydrogen energy industry and application of hydrogen fuel cell vehicles","volume":"59","author":"Zhao","year":"2023","journal-title":"Highlights Sci. 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