Carbon nanotube (CNT) doped with boron (p-type) and nitrogen (n-type) atoms (B_xN_y@CNT) have attracted the attention of many experimental and theoretical researchers for variety of industrial applications such as catalytic processes in fuel cells and detection of environmental pollutants. B_xN_y@CNTs can be synthesized with different concentrations (i.e. x/y ratios) and various configurations (i.e. relative position of B to N atoms), and therefore, B_xN_y@CNTs show an unpredictable reactivity in physical and chemical reactions. Hence, the selection of an appropriate B_xN_y@CNTs combination to achieve the most efficiency for a specific application is a challenge for experimentalists. In this regard, herein, we investigated theoretically different combinations of B_xN_y@CNT (x, y = 0, 1), i.e. single doped boron (B@CNT) and nitrogen (N@CNT) along with multi-doped boron and nitrogen BN@CNT, in three ortho, meta and para-BN@CNT configurations for detection and removing of monoxide carbon (CO) as a diatomic toxic gas. Theoretical calculations were done based on the quantum calculations in DFT and TD-DFT levels of theory using M06-2X (and B3LYP-D3)/6-31+G(d,p) functional/basis set. We focused on variations in electrical (useable for electronic based nano-sensor devices) and optical (useable for optical based nano-sensor devices) properties after adsorption of CO gas. Results indicate that, compared to the other combinations, co-doping of boron in para position relative to nitrogen (para-BN@CNT) can significantly activate the inert-CNT toward CO sensing. Theoretical results of this work can help experimental scientists in the synthesis and selection of the appropriate B_xN_y@CNT combinations for applying in nanotube based nano-sensors.

掺杂硼（p 型）和氮（n 型）原子 (B _x N _y @CNT) 的碳纳米管 (CNT)吸引了许多实验和理论研究人员的关注，用于各种工业应用，例如燃料中的催化过程细胞和环境污染物的检测。B _x N _y @CNTs 可以合成不同浓度（即x / y比）和各种配置（即 B 与 N 原子的相对位置），因此，B _x N _y @CNTs 在物理和化学方面表现出不可预测的反应性反应。因此，选择合适的 B _x N _y@CNTs 组合以实现特定应用的最高效率对实验者来说是一个挑战。在这方面，我们在这里研究了 B _x N _y @CNT ( x , y= 0, 1)，即单掺杂硼（B@CNT）和氮（N@CNT）以及多掺杂硼和氮BN@CNT，在三种邻位、间位和对位BN@CNT配置中用于检测和去除一氧化碳 (CO) 作为双原子有毒气体。理论计算是基于 DFT 和 TD-DFT 理论水平的量子计算完成的，使用 M06-2X（和 B3LYP-D3）/6-31+G(d,p) 函数/基组。我们专注于吸附 CO 气体后电气（可用于基于电子的纳米传感器设备）和光学（可用于基于光学的纳米传感器设备）特性的变化。结果表明，与其他组合相比，在相对于氮的对位共掺杂硼 (para-BN@CNT) 可以显着激活惰性 CNT 对 CO 传感。_x N _y @CNT 组合用于基于纳米管的纳米传感器。