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In this work, a method of assembling GeC\/MXY (M = Zr, Hf; X, Y = S, Se) heterojunctions (HJs) by combining GeC and MXY monolayers (MLs) to construct direct Z-scheme photocatalytic systems is proposed. Based on first-principles calculations, we found that all the GeC\/MXY HJs are stable van der Waals (vdW) HJs with indirect bandgaps. These HJs possess small bandgaps and exhibit strong light-absorption ability across a wide range. Furthermore, the built-in electric field (BIEF) around the heterointerface can accelerate photoinduced carrier separation. More interestingly, the suitable band edges of GeC\/MXY HJs ensure sufficient kinetic potential to spontaneously accomplish water redox reactions under light irradiation. Overall, the strong light-harvesting ability, wide light-absorption range, small bandgaps, large heterointerfacial BIEFs, suitable band alignments, and carrier migration paths render GeC\/MXY HJs highly efficient photocatalysts for overall water decomposition.<\/jats:p>","DOI":"10.3390\/molecules29122793","type":"journal-article","created":{"date-parts":[[2024,6,12]],"date-time":"2024-06-12T06:47:30Z","timestamp":1718174850000},"page":"2793","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Two-Dimensional GeC\/MXY (M = Zr, Hf; X, Y = S, Se) Heterojunctions Used as Highly Efficient Overall Water-Splitting Photocatalysts"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7469-0767","authenticated-orcid":false,"given":"Guangzhao","family":"Wang","sequence":"first","affiliation":[{"name":"School of Electronic Information Engineering, Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, Yangtze Normal University, Chongqing 408100, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wenjie","family":"Xie","sequence":"additional","affiliation":[{"name":"School of Electronic Information Engineering, Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, Yangtze Normal University, Chongqing 408100, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sandong","family":"Guo","sequence":"additional","affiliation":[{"name":"School of Electronic Engineering, Xi\u2019an University of Posts and Telecommunications, Xi\u2019an 710121, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Junli","family":"Chang","sequence":"additional","affiliation":[{"name":"School of Physical Science and Technology, Southwest University, Chongqing 400715, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ying","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Electronic and Information Engineering, Anshun University, Anshun 561000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaojiang","family":"Long","sequence":"additional","affiliation":[{"name":"School of Electronic Information Engineering, Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, Yangtze Normal University, Chongqing 408100, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Liujiang","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1637-1610","authenticated-orcid":false,"given":"Yee Sin","family":"Ang","sequence":"additional","affiliation":[{"name":"Science, Mathematics and Technology, Singapore University of Technology and Design, Singapore 487372, Singapore"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2075-9327","authenticated-orcid":false,"given":"Hongkuan","family":"Yuan","sequence":"additional","affiliation":[{"name":"School of Physical Science and Technology, Southwest University, Chongqing 400715, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,6,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1039\/B800489G","article-title":"Heterogeneous photocatalyst materials for water splitting","volume":"38","author":"Kudo","year":"2009","journal-title":"Chem. 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