Vinh Nguyen V, Lu D V, Pham K D
Faculty of Information Technology, Ho Chi Minh City University of Economics and Finance Ho Chi Minh City Vietnam
Faculty of Physics, The University of Danang - University of Science and Education Da Nang 550000 Vietnam
Nanoscale Adv. 2024 Dec 12;7(3):790-799. doi: 10.1039/d4na00830h. eCollection 2025 Jan 28.
In this work, we present a comprehensive investigation into the electronic properties and contact behavior of γ-GeSe/GaSSe heterostructures using first-principles calculations. Two stacking configurations, γ-GeSe/SGaSe and γ-GeSe/SeGaS, are explored, both exhibiting semiconducting behavior with type-II and type-I band alignments, respectively. Notably, our results show that the band alignment transition in these heterostructures can occur spontaneously by simply altering the stacking configuration, eliminating the need for external factors. Additionally, the electronic properties of these heterostructures are highly tunable with an applied electric field, further enabling transitions between type-I and type-II alignments. Specifically, a positive electric field induces a transition from type-II to type-I alignment in the γ-GeSe/SGaSe heterostructure, while a negative field drives the reverse transition in the γ-GeSe/SeGaS heterostructure. Our findings underscore the potential of γ-GeSe/GaSSe heterostructures for diverse applications, where the tunability of electronic properties is crucial for optimizing device performance.
在这项工作中，我们使用第一性原理计算对γ-GeSe/GaSSe异质结构的电子性质和接触行为进行了全面研究。探索了两种堆叠构型，即γ-GeSe/SGaSe和γ-GeSe/SeGaS，它们分别表现出具有II型和I型能带排列的半导体行为。值得注意的是，我们的结果表明，这些异质结构中的能带排列转变可以通过简单地改变堆叠构型自发发生，无需外部因素。此外，这些异质结构的电子性质在施加电场时具有高度可调性，进一步实现了I型和II型排列之间的转变。具体而言，正电场会在γ-GeSe/SGaSe异质结构中诱导从II型到I型排列的转变，而负电场则会在γ-GeSe/SeGaS异质结构中驱动相反的转变。我们的发现强调了γ-GeSe/GaSSe异质结构在各种应用中的潜力，其中电子性质的可调性对于优化器件性能至关重要。
