Abstract

As revealed from the results of first-principles calculations, the indium nitride (InN) monolayer is capable of significantly facilitating its interaction with gas molecules after being modified with Transition Metals (TM). Accordingly, the adsorption behavior of Ag-doped InN (Ag–InN) and Pd-doped InN (Pd–InN) monolayers was investigated on two small gas molecules (i.e., \(\hbox {SO}_{2}\) and NO). To make the proposed material more widely applicable, several critical parameters affecting the performance of gas sensors [e.g., adsorption distance, adsorption energy (\(E_\mathrm{ad})\), charge transfer (QT), and density of state (DOS)] were analyzed in depth. As revealed from the results, both gases were capable of adsorbing stably on the surfaces of Ag–InN and Pd–InN monolayers. In addition, the analysis of electron localization function (ELF), DOS and spin band structure demonstrated the robust chemical interactions between Ag or Pd dopants and the activated atoms in the gas molecules. Given the theoretical results of the present study, we can gain insights into the sensing performance exhibited by the TM Ag as well as Pd modified InN surface. The mentioned prominent properties verified the feasibility of this material as a high-sensitivity gas sensor and could be effectively referenced for its application in sensing and catalytic fields.

Graphic abstract

中文翻译：

---

过渡金属修饰的InN单层在$$ \ hbox {SO} _ {2} $$ SO 2和NO分子上的传感行为：第一性原理研究

摘要

从第一性原理的计算结果可以看出，氮化铟（InN）单层在经过过渡金属（TM）改性后，能够显着促进其与气体分子的相互作用。因此，研究了Ag掺杂的InN（Ag–InN）和Pd掺杂的InN（Pd–InN）单层在两个小气体分子（即\（\ hbox {SO} _ {2} \）和不）。为了使建议的材料更广泛地适用，影响气体传感器性能的几个关键参数[例如，吸附距离，吸附能量（\（E_ \ mathrm {ad}）\），电荷转移（QT）和状态密度（DOS）]进行了深入分析。从结果可以看出，两种气体都能够稳定地吸附在Ag-InN和Pd-InN单层表面上。此外，对电子定位功能（ELF），DOS和自旋带结构的分析表明，Ag或Pd掺杂剂与气体分子中的活化原子之间存在牢固的化学相互作用。鉴于本研究的理论结果，我们可以深入了解TM Ag以及Pd修饰的InN表面所表现出的传感性能。提到的突出特性验证了这种材料作为高灵敏度气体传感器的可行性，并可以有效地应用于传感和催化领域。

图形摘要