<br>下一代光电器件的 II 型 BSe/Sc2CF2 异质结构中可调节的电子特性、载流子迁移率和接触特性,Langmuir

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下一代光电器件的 II 型 BSe/Sc2CF2 异质结构中可调节的电子特性、载流子迁移率和接触特性
Langmuir ( IF 3.7 ) Pub Date : 2023-11-16 , DOI: 10.1021/acs.langmuir.3c02329
Son-Tung Nguyen ₁ , Cuong Q Nguyen _{2,

3} , Nguyen N Hieu _{2,

3} , Huynh V Phuc ₄ , Chuong V Nguyen ₅

Affiliation

导电异质结构已成为增强物理性能和释放此类材料潜在应用的有前途的策略。在此，我们使用第一性原理计算来进行和研究BSe/Sc ₂ CF ₂异质结构的电子和输运性质。 BSe/Sc ₂ CF ₂异质结构在结构和热力学上稳定，表明其可以用于进一步的实验。 BSe/Sc ₂ CF ₂异质结构表现出具有间接带隙的半导体行为并具有II型能带排列。这种独特的排列促进了有效的电荷分离，使其在太阳能电池和光电探测器等设备应用中极具前景。此外，与单独的BSe和Sc ₂ CF ₂单层相比，BSe/Sc ₂ CF ₂异质结构中的II型能带排列导致带隙减小，从而增强载流子迁移率和光吸收。此外，BSe/Sc ₂ CF ₂异质结构的生成增强了BSe和Sc ₂ CF ₂单层的传输性能。电场和应变可以改变电子特性，从而扩大潜在的应用可能性。电场和应变都可以调节带隙并导致BSe/Sc ₂ CF ₂异质结构中II型到I型的转换。这些发现揭示了 BSe/Sc ₂ CF ₂异质结构的多功能性及其在先进纳米电子和光电器件中的潜力。

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Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc2CF2 Heterostructures toward Next-Generation Optoelectronic Devices

Conducting heterostructures have emerged as a promising strategy to enhance physical properties and unlock the potential application of such materials. Herein, we conduct and investigate the electronic and transport properties of the BSe/Sc₂CF₂ heterostructure using first-principles calculations. The BSe/Sc₂CF₂ heterostructure is structurally and thermodynamically stable, indicating that it can be feasible for further experiments. The BSe/Sc₂CF₂ heterostructure exhibits a semiconducting behavior with an indirect band gap and possesses type-II band alignment. This unique alignment promotes efficient charge separation, making it highly promising for device applications, including solar cells and photodetectors. Furthermore, type-II band alignment in the BSe/Sc₂CF₂ heterostructure leads to a reduced band gap compared to the individual BSe and Sc₂CF₂ monolayers, leading to enhanced charge carrier mobility and light absorption. Additionally, the generation of the BSe/Sc₂CF₂ heterostructure enhances the transport properties of the BSe and Sc₂CF₂ monolayers. The electric fields and strains can modify the electronic properties, thus expanding the potential application possibilities. Both the electric fields and strains can tune the band gap and lead to the type-II to type-I conversion in the BSe/Sc₂CF₂ heterostructure. These findings shed light on the versatile nature of the BSe/Sc₂CF₂ heterostructure and its potential for advanced nanoelectronic and optoelectronic devices.

更新日期：2023-11-16

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