Interface engineering of transition metal dichalcogenide/GaN heterostructures: Modified broadband for photoelectronic performance

The GaN-based heterostructures are widely used in optoelectronic devices, but the complex surface reconstructions and lattice mismatch greatly limit the applications. The stacking of two-dimensional transition metal dichalcogenide (TMD = MoS₂, MoSSe and MoSe₂) monolayers on reconstructed GaN surface not only effectively overcomes the larger mismatch, but also brings about novel electronic and optical properties. By adopting the reconstructed GaN (0001) surface with adatoms (N-ter GaN and Ga-ter GaN), the influences of complicated surface conditions on the electronic properties of heterostructures have been investigated. The passivated N-ter and Ga-ter GaN surfaces push the mid-gap states to the valence bands, giving rise to small bandgaps in heterostructures. The charge transfer between Ga-ter GaN surface and TMD monolayers occurs much easier than that across the TMD/N-ter GaN interfaces, which induces stronger interfacial interaction and larger valence band offset (VBO). The band alignment can be switched between type-I and type-II by assembling different TMD monolayers, that is, MoS₂/N-ter GaN and MoS₂/Ga-ter GaN are type-II, and the others are type-I. The absorption of visible light is enhanced in all considered TMD/reconstructed GaN heterostructures. Additionally, MoSe₂/Ga-ter GaN and MoSSe/N-ter GaN have larger conductor band offset (CBO) of 1.32 eV and 1.29 eV, respectively, extending the range from deep ultraviolet to infrared regime. Our results revel that the TMD/reconstructed GaN heterostructures may be used for high-performance broadband photoelectronic devices.     

Te掺杂对二维InSe抗氧化性以及电子结构的影响

In Se作为一种典型的二维层状半导体材料,具有优异的电学性能以及适中可调的带隙,在光电器件中表现出诱人的应用前景.然而有研究表明,单硒空位(Vse)体系的In Se易受O₂分子影响,造成In Se材料降解,严重影响其在电子器件领域的应用.本文基于In Se降解机理,提出了碲(Te)替位掺杂的方法,用于提升该材料的环境稳定性.利用密度泛函理论对不同体系电子结构、吸附能、能量反应路径等进行分析,发现Te掺杂不仅显著改善缺陷引起的In Se降解问题,同时可消除Vse产生的缺陷态,起到缺陷补偿作用.具体研究结果如下:1) O₂分子在Te掺杂In Se表面(In Se-Te)的解离能垒高达2.67 e V,说明其具有较强的抗氧化能力;2) O₂分子在In Se-Te表面保持3.87?的距离,吸附能仅有–0.03 e V,表明O₂分子物理吸附在其单层表面;3) Te掺杂不仅提升材料抗氧化能力,同时还消除了Vse产生的缺陷态.该研究结果将有助于进一步提升In Se二维材料器件的环境稳定性,推动In Se二维器件...