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Optoelectronic properties in monolayers of hybridized graphene and hexagonal Boron nitride

机译:杂化石墨烯和六方氮化硼单层的光电性能

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摘要

We explain the nature of the electronic energy gap and optical absorption spectrum of carbon-boron-nitride (CBN) monolayers using density functional theory, GW and Bethe-Salpeter calculations. The band structure and the optical absorption are regulated by the C domain size rather than the composition (as customary for bulk semiconductor alloys). The C and BN quasiparticle states lie at separate energy for C and BN, with little mixing for energies near the band edge where states are chiefly C in character. The resulting optical absorption spectra show two distinct peaks whose energy and relative intensity vary with composition in agreement with the experiment. The monolayers present strongly bound excitons localized within the C domains, with binding energies of the order of 0.5-1.5 eV dependent on the C domain size. The optoelectronic properties result from the overall monolayer band structure, and cannot be understood as a superposition of the properties of bulklike C and BN domains.
机译:我们使用密度泛函理论,GW和Bethe-Salpeter计算解释了碳氮化硼(CBN)单层电子能隙和光吸收谱的性质。能带结构和光吸收是由C区域的大小而不是成分(通常用于块状半导体合金)来控制的。 C和BN的准粒子态分别位于C和BN的能量上,在能带边缘附近的能量混合很少,其中带态主要是C。所得的光吸收光谱显示出两个不同的峰,其能量和相对强度随组成与实验一致。单层呈现强结合的激子,其位于C结构域内,结合能为0.5-1.5 eV,取决于C结构域的大小。光电特性是由整体单层带结构产生的,不能理解为块状C和BN域的特性的叠加。

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