MoSi₂N₄ is a recently developed 2D material that exhibits remarkable thermal, mechanical, electronic, and optical properties. We used first principles calculations to study the structural and electronic properties of organic molecule doped MoSi₂N₄ monolayers. Effective p-doping was achieved by molecular doping with tetracyanoquinodimethane and tetracyanoethylene, while n-doping was achieved by molecular doping with tetrathiafulvalene. The doping gap of tetrathiafulvalene-doped MoSi₂N₄ was successfully modulated by the application of an external electric field, which resulted in effective n-doping. Furthermore, molecular doping injects additional carriers into the host, which is beneficial for enhancing the performance of MoSi₂N₄ in nanoelectronic devices. Our results demonstrate the importance of molecular doping in tuning the electronic properties of MoSi₂N₄ and broadening its applications.

MoSi ₂ N ₄是一种最近开发的二维材料，具有卓越的热、机械、电子和光学特性。我们使用第一性原理计算来研究有机分子掺杂的 MoSi ₂ N ₄单层的结构和电子特性。有效的 p 掺杂是通过用四氰基醌二甲烷和四氰基乙烯进行分子掺杂来实现的，而 n 掺杂是通过用四硫富瓦烯进行分子掺杂来实现的。四硫富瓦烯掺杂的MoSi ₂ N ₄的掺杂间隙通过施加外部电场成功调制，导致有效的 n 掺杂。此外，分子掺杂将额外的载流子注入主体，这有利于提高纳米电子器件中 MoSi ₂ N ₄的性能。我们的结果证明了分子掺杂在调节 MoSi ₂ N ₄的电子特性和拓宽其应用方面的重要性。