Investigation of Electronic Properties of AlGaSe/GaSe Heterostructure: A Denstiy Functional Study

Yıl 2024, Cilt: 5 Sayı: 2, 93 - 102, 31.12.2024

Celal Yelgel

https://doi.org/10.53501/rteufemud.1498173

Öz

The scientific community has shown significant interest in the field of two-dimensional (2D) materials. Due to the phenomenon of quantum confinement in a specific direction, 2D materials exhibit fascinating properties that are not present in their bulk form. With the emergence of semiconducting 2D materials, there is a wide array of electronic properties to explore, opening up exciting possibilities for the development of next-generation electronics. An emerging class of materials includes the III-VI monochalcogenides, with indium selenide (InSe) and gallium selenide (GaSe) being two prominent members. Unlike transition metal dichalcogenides, researchers have been drawn to investigate the underlying physical phenomena and technological applications of materials with high intrinsic mobility and a direct bandgap at small thicknesses. In this work, we explore the structural and electronic characteristics of AlGaSe/GaSe heterstructure by density functional theory. The GaSe forms a relatively weak bond with the AlGaSe monolayer, exhibiting an adsorption energy of 9.089 meV/atom. It is found that the heterobilayer is energetically favourable, with an interlayer distance of 3.379 Å, indicating a van der Waals (vdW) type interaction. The most stable stacking configuration is confirmed with different deposition sequences. The AlGaSe/GaSe heterostructure exhibits an indirect band gap semiconductor characteristic, with a bandgap value of 1.774 eV. Our findings showcase the exciting possibilities for creating novel two-dimensional nanoelectronic devices using the vdW heterostructure.

Anahtar Kelimeler

heterostructure, first principles calculations, two-dimensional materials, GaSe

AlGaSe/GaSe Heteroyapısının Elektronik Özelliklerinin İncelenmesi: Yoğunluk Fonksiyonel Çalışması

Öz

Bilim camiası iki boyutlu (2D) malzemeler alanına büyük ilgi göstermiştir. Belirli bir yönde kuantum kısıtlaması nedeniyle, 2D malzemeler yığın formlarında bulunmayan büyüleyici özellikler sergiler. Yarı iletken 2D malzemelerin ortaya çıkmasıyla birlikte, keşfedilecek çok çeşitli elektronik özellikler ortaya çıkmakta ve bu da yeni nesil elektronik cihazların geliştirilmesi için heyecan verici olanaklar sunmaktadır. Bu bağlamda ortaya çıkan bir malzeme sınıfıda III-VI monokalsojenidleri (InSe; indiyum selenid ve GaSe; galyum selenid) olmuştur. Geçiş metal dikalkojenitlerin aksine, araştırmacılar III-VI monokalsojenidlerin yüksek içsel hareketliliğe ve küçük kalınlıklarda doğrudan bant aralığına sahip olmalarından dolayı teknolojik uygulamaları bu malzeme sınıfını araştırmaya yönelmiştir. Dolayısıyla bu çalışmada, AlGaSe/GaSe heteroyapısının yapısal ve elektronik özelliklerini yoğunluk fonksiyonel teorisi ile araştırıyoruz. GaSe, AlGaSe tek tabakası ile nispeten zayıf bir bağ oluşturmakta ve 9,089 meV/atom adsorpsiyon enerjisi sergilemektedir. AlGaSe/GaSe heteroyapısının van der Waals (vdW) tipi bir etkileşimi gösteren 3.379 Å'luk bir ara katman mesafesi ile enerjik olarak elverişli olduğu bulunmuştur. En kararlı istifleme konfigürasyonu farklı biriktirme dizileri ile doğrulanmıştır. AlGaSe/GaSe heteroyapısı, 1.774 eV bant aralığı değeri ile dolaylı bir bant aralığı yarı iletken özelliği sergilemektedir. Bulgularımız, vdW AlGaSe/GaSe heteroyapısını kullanarak yeni iki boyutlu nanoelektronik cihazlar oluşturmak için heyecan verici olasılıkları ortaya koymaktadır.

Anahtar Kelimeler

heteroyapı, birinci prensipler hesaplamaları, iki boyutlu malzemeler, GaSe

Kaynakça

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