The crystal structures, mechanical stability, anisotropy, electronic band structures, and effective mass of Pbca-SiC and Pbcn-SiC under pressure are calculated utilizing first-principles calculations. Pbca-SiC and Pbcn-SiC with pressures in the range of 0–50 GPa have thermodynamic and mechanical stability. Visible anisotropies are discovered by analyzing the two- and three-dimensional representations of Young’s modulus, which also change with increasing pressure. The band structure results forecast two wide bandgap semiconductors. Pbca-SiC is an indirect gap semiconductor with a value of 3.724 eV. It is worth noting that Pbcn-SiC is a direct gap semiconductor with a value of 3.639 eV, and the bandgaps of Pbcn-SiC decrease with increasing pressure, which makes the emission wavelength of Pbcn-SiC change from the near ultraviolet light zone to visible light zone. Based on the controllable direct bandgap, Pbcn-SiC has better application potential in light-emitting devices. Moreover, the carrier effective mass under ambient conditions is also calculated, and the minimum value of the electron effective mass is obtained in Pbcn-SiC with a value of 0.262m₀, while the minimum value of the hole effective mass is found in Pbca-SiC with a value of −0.285m₀.

中文翻译：

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Pbca-SiC和Pbcn-SiC的结构，弹性，电子和各向异性

利用第一性原理计算来计算Pbca -SiC和Pbcn -SiC在压力下的晶体结构，机械稳定性，各向异性，电子能带结构以及有效质量。压力范围为0–50 GPa的Pbca -SiC和Pbcn -SiC具有热力学和机械稳定性。通过分析杨氏模量的二维和三维表示法发现了可见的各向异性，杨氏模量也随压力的增加而变化。带结构结果预测了两种宽带隙半导体。Pbca -SiC是一种间接间隙半导体，其值为3.724 eV。值得注意的是，Pbcn-SiC是直接间隙半导体，值为3.639 eV，Pbcn -SiC的带隙随压力的增加而减小，这使Pbcn -SiC的发射波长从近紫外光区变为可见光区。基于可控的直接带隙，Pbcn -SiC在发光器件中具有更好的应用潜力。此外，在环境条件下的载体的有效质量也被计算，并且在获得了电子有效质量的最小值Pbcn -SiC具有0.262的值米₀，而空穴的有效质量的最小值中发现PBCA -值为-0.285 m _0的SiC 。