The design of sensors for detecting formaldehyde (HCHO) gas in the environment is vastly necessary since even at low concentrations, it is very harmful to human health. Herein, a novel, reproductive, selective, and sensitive HCHO sensor has been designed by functionalizing SnO₂ with β₁₂-borophene sheets for the first time via density functional theory calculations. The results revealed that the wide direct band-gap SnO₂ semiconductor and zero-band-gap β₁₂-borophene form a distinctive orbital hybridization heterostructure with a moderate direct band gap of 1.09 eV and effectively enhance the electrical conductivity, selectivity, long-term stability, and the HCHO molecule response. The HCHO molecule chemisorbs in several orientations on the β₁₂-borophene/SnO₂ surface, behaving as a charge acceptor and donor at some point. Moreover, applied biaxial strain and external electric field enhance the stability, band gap, and charge transfer of the adsorbent–adsorbate interactions. Therefore, a β₁₂-borophene/SnO₂ sensor with excellent adsorption, work function, tunable band gaps, charge redistributions, and sensing properties can be applied in indoor pollution detection and optoelectronic applications, where an external electric field can be used.

中文翻译：

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高选择性和甲醛的灵敏度检测由β ₁₂ -Borophene /的SnO ₂异质结：一个外电场和In-平原双轴应变的作用

迫切需要设计用于检测环境中甲醛（HCHO）气体的传感器，因为即使浓度很低，它也对人体健康非常有害。在此，一种新型的，生殖，选择性的和敏感HCHO传感器已经被官能化的SnO设计₂与β _12个，用于经由密度泛函理论计算第一次-borophene片材。结果表明，在宽直接带隙的SnO ₂半导体和零带隙β ₁₂-硼烷形成一个独特的轨道杂交异质结构，具有1.09 eV的中等直接带隙，并有效增强了电导率，选择性，长期稳定性和HCHO分子响应。的HCHO分子化学吸附在多个取向上的β ₁₂ -borophene /的SnO ₂面，表现为在某一时刻的电荷的受主和施主。此外，施加的双轴应变和外部电场增强了吸附剂与被吸附物相互作用的稳定性，带隙和电荷转移。因此，β ₁₂ -borophene /的SnO ₂ 具有出色的吸附，功函数，可调节的带隙，电荷重新分布和感应特性的传感器可用于室内污染检测和光电应用，其中可使用外部电场。