GaN-WSSe'nin Dikey Gerinim Altında Fotokatalitik Performansının İncelenmesi

Year 2023, , 30 - 38, 30.06.2023

Övgü Ceyda Yelgel

https://doi.org/10.53501/rteufemud.1282942

Abstract

Mekanik gerinim uygulaması, malzemelerin fiziksel özelliklerini ayarlamak ve optimize etmek için çok önemli bir tekniktir. Bu uygulama sayesinde malzemeler yenilenebilir enerji kaynakları ve nanoelektronik dahil olmak üzere çeşitli uygulamalar için potansiyel olarak yararlı olmaktadır. Su ayırma yoluyla hidrojen üretimi, enerji krizine umut verici bir çözüm olarak önerilmektedir. Bu nedenle, bu işlem için düşük maliyetli ve verimli fotokatalizörlerin keşfedilmesi için literatürde büyük ölçüde talep bulunmaktadır. Bu çalışmada WSSe/grafen benzeri GaN (g-GaN) heteroyapısının elektronik özellikleri, yapısal özellikleri ve bant hizalaması araştırılmıştır. Sonuçlarımız, AA yığınlı WSSe/g-GaN heteroyapısının bant hizalamasının, pH7'de su redoks potansiyellerini karşıladığını ortaya koymaktadır. Düzenlemenin bu iki heteroyapı üzerindeki etkisini araştırmak için %-2 ile %2 arasında değişen düzlem dışı gerinim uygulanmıştır. Sonuçlar heteroyapıya gerinim uygulanmasının değerlik ve iletim bandlarının redoks potansiyellerine göre sıralanması ile fotokatalitik özelliklerin artıracağını göstermektedir.

Keywords

vdW heteroyapılar, fotokatalitik performans, yoğunluk fonksiyonel teorisi, elektronik özellikler

Investigation of Photocatalytic Performance of GaN-WSSe Under Vertical Strain

Abstract

The application of mechanical strain is a crucial technique to adjust and optimize the physical properties of materials, making them potentially useful for various applications, including renewable energy resources and nanoelectronics. Hydrogen production through water splitting has been proposed as a promising solution to the energy crisis. Therefore, there is a great demand for exploring low-cost and efficient photocatalysts for this process. We investigated the electronic properties, structural properties and band alignment of WSSe/graphene-like GaN (g-GaN) heterostructure. Our results reveal that the band alignment of the AA-stacked WSSe/g-GaN heterostructure satisfies the water redox potentials at a pH of 7. In order to investigate the effect of regulation on these two heterostructures, out of plane strain ranging from -2% to 2% is applied. Results show that applying strain to the heterostructure will enhace the photocatalytic properties which was evaluated based on the valence and conduction band edge potentials.

Keywords

vdW heterostructures, photocatalytic performance, density functional theory, electronic properties

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