The stability and geometrical, mechanical, and electronic properties of monolayer carbon sulfur (CS) systems with honeycomb-like structure are studied by using first-principles calculations based on density functional theory. The results demonstrate that the honeycomb-like CS systems with two types of structure (buckled and puckered) are quite stable. It is found that such puckered and buckled CS nanosheets possess indirect gaps of 1.952 and 2.325 eV, respectively. Interestingly, both puckered and buckled CS monolayer materials exhibit negative out-of-plane Poisson’s ratio, most likely originating from their puckered and buckled nature. Moreover, their bandgap can be effectively modulated by altering bond and bond lengths under uni- and biaxial strains. Meanwhile, an indirect-to-direct gap transition occurs in both monolayers, which is a useful feature for addressing the electron transition difficulties observed for intrinsic indirect nanosheets, thereby enabling their use in solar cells and light-emitting diodes. In particular, the Dirac-like cones of the puckered CS monolayer are identified in the band structure on the application of appropriate zigzag tensile strain. The results of the present calculations are very interesting for the selection of monolayer CS materials for use in electronic devices and provide a promising method to engineer their electronic characteristics for potential applications in future electronic and optoelectronic devices.

通过基于密度泛函理论的第一性原理计算，研究了具有蜂窝状结构的单层碳硫（CS）系统的稳定性以及几何，机械和电子性能。结果表明，具有两种结构（屈曲和褶皱）的蜂窝状CS系统非常稳定。发现这种起皱的和弯曲的CS纳米片具有间接间隙，分别为1.952和2.325eV。有趣的是，起皱和弯曲的CS单层材料都表现出负的面外泊松比，这很可能源于其起皱和弯曲的性质。而且，它们的带隙可以通过改变单轴和双轴应变下的键和键长来有效地调节。同时，两个单层都发生了间接间隙转换，这对于解决固有的间接纳米片所观察到的电子跃迁困难很有用，从而使其能够用于太阳能电池和发光二极管中。特别地，在施加适当的之字形拉伸应变时，在带结构中识别出皱褶的CS单层的狄拉克状锥。当前计算的结果对于选择用于电子设备的单层CS材料非常有趣，并且提供了一种有前途的方法来工程化其电子特性，以在未来的电子和光电设备中潜在应用。通过施加适当的之字形拉伸应变，在带状结构中识别出皱褶的CS单层的狄拉克锥。当前计算的结果对于选择用于电子设备的单层CS材料非常有趣，并且提供了一种有前途的方法来工程化其电子特性，以在未来的电子和光电设备中潜在应用。通过施加适当的之字形拉伸应变，在带状结构中识别出皱褶的CS单层的狄拉克锥。当前计算的结果对于选择用于电子设备的单层CS材料非常有趣，并且提供了一种有前途的方法来工程化其电子特性，以在未来的电子和光电设备中潜在应用。