Density functional theory (DFT) based ab-initio calculations of electronic, phononic and superconducting properties of 1T − MoS₂ are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have also computed Eliashberg function α²F(ω) and electron-phonon coupling constant λ from the same. The superconducting transition temperature (T_c) computed within McMillan-Allen-Dynes formula is found in good agreement with recent experimental reports. We have also evaluated effect of pressure on the superconducting behaviour of this system. Our results show that 1T − MoS₂ exhibit electron-phonon mediated superconductivity and the superconducting transition temperature rises slightly with pressure and then decrease with further increase in pressure.

报告了基于密度泛函理论 (DFT) 的 1 T  -  MoS ₂的电子、声子和超导特性的 ab-initio 计算。声子色散是在密度泛函微扰理论 (DFPT) 内计算的。我们还计算了 Eliashberg 函数α ² F ( ω ) 和电子-声子耦合常数λ。的超导转变温度（Ť _ç麦克米兰-艾伦-达因式中计算）的较好的一致性发现最近的实验报告。我们还评估了压力对该系统超导行为的影响。我们的结果表明 1 T  - MoS ₂表现出电子-声子介导的超导性，超导转变温度随压力略微升高，然后随着压力的进一步增加而降低。