Sringamprom Suchanuch, Thanasarnsurapong Thanasee, Watcharatharapong Teeraphat, Hirunpinyopas Wisit, Sirisaksoontorn Weekit, Prasongkit Jariyanee, Boonchun Adisak
Department of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok 10900, Thailand.
Department of Chemistry, Faculty of Science, Kasetsart University, Chatuchak, Bangkok 10900, Thailand.
ACS Appl Mater Interfaces. 2024 Oct 4;16(41):56387-95. doi: 10.1021/acsami.4c12525.
The discovery of novel materials with high gas sensing selectivity is a key driver of gas sensor technology. Based on the recently reported two-dimensional (2D) pentagonal BeP, we introduce penta-BeAs as a new member of the pentagonal family of materials for toxic gas sensors based on density functional theory (DFT). For electronic applications, a band structure calculation showed that penta-BeAs has indirect band gaps of 0.38 and 0.79 eV, using GGA-PBE or HSE functionals. Stability analysis confirmed that penta-BeAs is dynamically, mechanically, and thermally stable. The adsorption of toxic gases (CO, NO, and NO) and nontoxic gases (H, N, HO, and CO) on the penta-BeAs monolayer was studied. The contrasting adsorption behavior observed between toxic and nontoxic gases on penta-BeAs (physisorption vs chemisorption) underscores its high selectivity for toxic gas-sensing applications. Adsorption energies for toxic gases fall within a moderate range (0.4-0.8 eV), indicating good reversibility and short recovery times at room temperature. Additionally, the quantum transport properties of penta-BeAs were studied using the nonequilibrium Green's function (NEGF) approach, confirming strong sensitivity and selectivity toward toxic gases.
发现具有高气敏选择性的新型材料是气体传感器技术的关键驱动力。基于最近报道的二维（2D）五角形BeP，我们基于密度泛函理论（DFT）引入五边形BeAs作为用于有毒气体传感器的五边形材料家族的新成员。对于电子应用，能带结构计算表明，使用GGA-PBE或HSE泛函时，五边形BeAs的间接带隙分别为0.38和0.79 eV。稳定性分析证实五边形BeAs在动力学、力学和热学方面是稳定的。研究了有毒气体（CO、NO和NO）和无毒气体（H、N、HO和CO）在五边形BeAs单层上的吸附情况。在五边形BeAs上观察到的有毒气体和无毒气体之间形成对比的吸附行为（物理吸附与化学吸附）突出了其在有毒气体传感应用中的高选择性。有毒气体的吸附能落在适中范围内（0.4 - 0.8 eV），表明在室温下具有良好的可逆性和较短的恢复时间。此外，使用非平衡格林函数（NEGF）方法研究了五边形BeAs的量子传输特性，证实了其对有毒气体具有很强的灵敏度和选择性。
