Van Ngoc Hoang, Trang Trieu Quynh, Ha Chu Viet
Institute of Applied Technology, Thu Dau Mot University, Thu Dau Mot City, 820000, Vietnam.
Nam Dinh Teacher Training's College, Nam Dinh City, 420000, Vietnam.
J Mol Model. 2022 Dec 24;29(1):20. doi: 10.1007/s00894-022-05430-2.
Density functional theory (DFT) has been used to study the structure and electronic properties of boron-doped armchair germanene nanoribbons materials. The doped configurations are all stable in the electric field by the σ bond and the π bond. The doped structures can be semi-conductive or semi-metallic depending on the doping substitution positions. The doping configuration B:Ge = 1:1 proved to be superior and stable in the electric field, and the doping changed this structure to become planar. With three different directions of electric field, the horizontal electric field has the most influence on the geometric structure, multi-orbit hybridization as well as the spatial charge distribution of the doped systems. The magnetization of the systems changes with the changing direction of an electric field, anti-ferromagnetic structures are found in meta-configuration and ortho-configuration with longitudinal electric fields, and 1-1 configuration with perpendicular electric fields and horizontal electric fields. The ortho-configuration with an electric field of 0.5 V/m with an extended band gap of 0.69 eV is perfectly applicable in room-temperature field-effect transistors; other configurations have potential in nanoscale applications.
密度泛函理论（DFT）已被用于研究硼掺杂扶手椅型锗烯纳米带材料的结构和电子性质。掺杂构型通过σ键和π键在电场中都是稳定的。根据掺杂取代位置的不同，掺杂结构可以是半导体或半金属。掺杂构型B:Ge = 1:1在电场中被证明是优越且稳定的，并且掺杂使该结构变为平面结构。在三种不同方向的电场下，水平电场对掺杂体系的几何结构、多轨道杂化以及空间电荷分布影响最大。体系的磁化强度随电场方向的变化而变化，在纵向电场的间位构型和邻位构型以及垂直电场和水平电场的1-1构型中发现了反铁磁结构。具有0.5 V/m电场且扩展带隙为0.69 eV的邻位构型在室温场效应晶体管中具有完美的适用性；其他构型在纳米尺度应用中具有潜力。
