In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS 2 / BC 3 , MoS 2 / C 3 N , MoS 2 / ##IMG## [http://ej.iop.org/images/0022-3727/53/35/355106/dab876cieqn1.gif] {$C_{3}N_{4}$} , MoS 2 / ##IMG## [http://ej.iop.org/images/0022-3727/53/35/355106/dab876cieqn2.gif] {$C_{4}N_{3}$} and those using Janus MoSSe instead of MoS 2 by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by a quite strong layer–layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS 2 / C 3 N and MoS 2 / ##IMG## {$C_...}

中文翻译：

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石墨硼碳氮化物（BC 3，C 3 N，C 3 N 4和C 4 N 3）纳米片上MoS 2和Janus MoSSe单层的Van der Waals异质结构：第一性原理研究

在这项工作中，我们广泛研究了由MoS 2 / BC 3，MoS 2 / C 3 N，MoS 2 / ## IMG ## [http://ej.cn]构成的范德华异质结构（HTs）的结构和电子性能。 iop.org/images/0022-3727/53/35/355106/dab876cieqn1.gif] {$ C_ {3} N_ {4} $}，MoS 2 / ## IMG ## [http：//ej.iop。 org / images / 0022-3727 / 53/35/355106 / dab876cieqn2.gif] {$ C_ {4} N_ {3} $}以及那些通过执行密度泛函理论计算而使用Janus MoSSe而不是MoS 2的公司。电子能带结构计算和相应的状态部分密度表明，显着变化是由本构层之间相当强的层间相互作用驱动的。我们的结果表明，尽管所有单层都是作为独立层的半导体，但MoS 2 / C 3 N和MoS 2 / ## IMG ## {$ C _...}