Strain Engineering of Two-Dimensional Penta-Octa B4C2N3: Electronic Structure and Optical Response

Abstract

Two-dimensional (2D) boron–carbon–nitrogen (BCN) systems have recently attracted significant interest owing to their structural stability, electronic diversity, and tunable optical behavior. In this work, the structural, electronic, and optical properties of the 2D penta–octa B4C2N3 monolayer are systematically investigated using first-principles calculations. The optimized structure exhibits moderate buckling, multiple distinct bond environments, and energetically favorable cohesive and formation energies. The monolayer is identified as a non-magnetic indirect semiconductor with a band gap of 0.279 eV, where the density of states is dominated by N–p and C–p orbitals. Thermal stability is confirmed by ab initio molecular dynamics simulations at 600 K, and a relatively high work function of 5.272 eV suggests strong surface stability and favorable compatibility with electronic interfaces. Biaxial strain is shown to be highly effective in tuning the electronic structure. Compressive strain (-4% to -2%) induces a semiconductor-to-metal transition, while moderate tensile strain (+1% to +3%) results in an indirect to direct band gap conversion. The band gap can be continuously tuned from 0.11 eV to 0.583 eV under tensile loading. Optical absorption calculations reveal strong light–matter interaction with absorption coefficients reaching 104–105 cm-1. These results demonstrate that 2D penta–octa B4C2N3 is a structurally robust, electronically adaptive, and optically responsive monolayer with strong potential for next-generation strain-engineered optoelectronic and photonic devices.

Keywords

• 2D
• Penta-Octa
• B4C2N3
• DFT
• Strain Engineering

Supporting Institution

Pamukkale University Scientific Research Projects Unit

Project Number

2025BSP009

Thanks

The calculations were performed at the National Center for High-Performance Computing of Turkey (UHEM) under Grant No. 5024802025. This study was supported by the Pamukkale University Scientific Research Projects Unit (Project Number: 2025BSP009). I also thank the PAU Materials Physics Simulation Laboratory for their infrastructure and technical support.

İki Boyutlu Penta-Okta B4C2N3'ün Gerilim Mühendisliği: Elektronik Yapı ve Optik Tepki

Abstract

İki boyutlu (2B) bor-karbon-azot (BCN) sistemleri, yapısal kararlılıkları, elektronik çeşitlilikleri ve ayarlanabilir optik davranışları nedeniyle son zamanlarda büyük ilgi görmektedir. Bu çalışmada, 2D penta-okta B4C2N3 tek tabakasının yapısal, elektronik, mekanik ve optik özellikleri, ilk ilkeler hesaplamaları kullanılarak sistematik olarak incelenmiştir. Optimize edilmiş yapı, orta derecede burkulma, çok sayıda farklı bağ ortamı ve enerjik olarak elverişli kohezif ve oluşum enerjileri sergilemektedir. Tek tabaka, 0,279 eV bant aralığına sahip manyetik olmayan dolaylı bir yarı iletken olarak tanımlanmıştır ve burada durum yoğunluğu N-p ve C-p orbitallerinin baskındır. Termal kararlılık, 600 K'da ab initio moleküler dinamik simülasyonlarla doğrulanmıştır ve 5,272 eV'lik nispeten yüksek iş fonksiyonu, güçlü yüzey kararlılığı ve elektronik arayüzlerle uygun uyumluluk olduğunu göstermektedir. Çift eksenli gerinimin elektronik yapıyı ayarlamada oldukça etkili olduğu gösterilmiştir. Sıkıştırma gerinimi (-4% ila -2%) yarı iletken-metal geçişine neden olurken, orta derecede gerinim (+1% ila +3%) dolaylı-doğrudan bant aralığı dönüşümüne neden olur. Bant aralığı, gerinme yükü altında 0,11 eV ila 0,583 eV arasında ayarlanabilimektedir. Optik absorpsiyon hesaplamaları, 104–105cm-1'e ulaşan absorpsiyon katsayıları ile güçlü ışık-madde etkileşimini ortaya koymaktadır. Bu sonuçlar, 2D penta–okta B4C2N3'ün yapısal olarak sağlam, elektronik olarak uyarlanabilir ve optik olarak duyarlı bir tek tabaka olduğunu ve yeni nesil gerilim mühendisliği optoelektronik ve fotonik cihazlar için güçlü bir potansiyele sahip olduğunu göstermektedir.

Keywords

• 2B
• • Penta-Octa
• • B4C2N3
• YFT
• Gerinim Mühendisliği

Project Number

2025BSP009

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