In this work, we have examined the electronic properties and structural stability of gallium nitride/boron selenide (GaN/BSe) van der Waals heterostructures using the density functional theory calculations. Our results revealed that GaN monolayer interacts with BSe nanosheet through van der Waals (vdW) interactions. The negative binding energies indicated that all the patterned GaN/BSe heterostructures are energetically stable. The maximum (most negative) binding energy was found for the AB stacking pattern, representing the most stable binding of GaN over the BSe system. The electronic band structure calculations show an indirect band gap at the G point, suggesting the semiconducting property of the heterostructure systems. The highest energy band gap belongs to AB stacking pattern with the highest structural stability, whereas the lowest band gap belongs to pattern AD. Our results suggested that the hybrid GaN/BSe vdW heterostructure may be a favorable candidate for applications in future nanoelectronic devices.

在这项工作中，我们使用密度泛函理论计算研究了氮化镓/硒化硼（GaN / BSe）范德华异质结构的电子性能和结构稳定性。我们的结果表明，GaN单层通过范德华（vdW）相互作用与BSe纳米片相互作用。负结合能表明所有构图的GaN / BSe异质结构在能量上都是稳定的。发现AB堆叠图案具有最大（最负）结合能，代表GaN在BSe系统上最稳定的结合。电子能带结构计算显示在G点处存在间接带隙，表明了异质结构系统的半导体特性。最高能带隙属于具有最高结构稳定性的AB堆叠模式，而最低的带隙属于模式AD。我们的结果表明，杂化GaN / BSe vdW异质结构可能是未来纳米电子器件中应用的良好候选者。