?url_ver=Z39.88-2004&rft_id=10.5204%2Fthesis.eprints.248235&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rft.title=Computational+exploration+of+two-dimensional+materials+for+photocatalytic+water+splitting&rft.creator=Alhaidar%2C+Abdulrahman+Haidar+A&rft.subject=Density+functional+theory+(DFT)&rft.subject=Water+Splitting&rft.subject=Photocatalytic&rft.subject=Two-dimensional&rft.subject=First-principles+calculation&rft.description=Two-dimensional+(2D)+materials+have+outstanding+electronic+and+physical+properties%2C+both+in+theory+and+practice%2C+which+make+them+suitable+for+hydrogen+production+using+water+splitting.+The+exploration+of+new+2D+materials+that+have+excellent+visible-light+absorption+and+suitable+band+alignment+is+essential+for+efficient+photostatic+water+splitting.+In+this+work%2C+we+computationally+studied+structural+properties%2C+edge+positions+of+the+conduction+band+minimum+(CBM)+and+the+valence+band+maximum+(VBM)%2C+and+electronic%2C+and+optical+properties+for+unexplored+2D+materials+using+density+functional+theory+(DFT).&rft.publisher=Queensland+University+of+Technology&rft.date=2024-04-23&rft.type=Thesis&rft.format=application%2Fpdf&rft.relation=https%3A%2F%2Feprints.qut.edu.au%2F248235%2F1%2FAbdulrahman%252BAlhaidar%252Bthesis%25282%2529.pdf&rft.rights=free_to_read&rft.rights=http%3A%2F%2Fcreativecommons.org%2Flicenses%2Fby-nc-nd%2F4.0%2F&rft.relation=doi%3A10.5204%2Fthesis.eprints.248235&rft.relation=Alhaidar%2C+Abdulrahman+Haidar+A+(2024)+Computational+exploration+of+two-dimensional+materials+for+photocatalytic+water+splitting.+PhD+thesis%2C+Queensland+University+of+Technology.&rft.id_number=https%3A%2F%2Feprints.qut.edu.au%2F248235%2F&rft.identifier=Faculty+of+Science%3B+School+of+Chemistry+%26+Physics