Research paperComputational DFTComputed PhononTheoreticalComputational MultiscaleUnderstanding the origin of superconducting dome in electron-doped MoS₂ monolayerNina Girotto Erhardt, Jan Berges, Samuel Poncé, Dino NovkoarXiv·2024·10.5281/zenodo.13341224·arXiv:2412.02822AbstractWe investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several dynamically stable phases across the doping-dependent phase diagram. We observe a doping-induced increase in the superconducting transition temperature Tc, followed by a reduction in Tc due to the formation of charge density waves (CDWs), polaronic distortions, and structural transition from the H to the 1T′ phase. Our work reconciles various experimental observations of CDWs in MoS₂ with its doping-dependent superconducting dome structure, which occurs due to the 1 × 1 H to 2 × 2 CDW phase transition.Read more
Electron-doped 1×1 H-phase MoS₂ monolayer used as the baseline phase in the first-principles phase diagram.2 characterizations3 properties3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Electron-doped 2×2 charge-density-wave supercell of MoS₂ monolayer with triangular Mo distortions.2 characterizations1 property3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Electron-doped 1T′-phase MoS₂ monolayer considered as a metastable high-doping structure.2 characterizations2 properties3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Research paperComputational DFTComputed PhononTheoreticalComputational MultiscaleUnderstanding the origin of superconducting dome in electron-doped MoS₂ monolayerNina Girotto Erhardt, Jan Berges, Samuel Poncé, Dino NovkoarXiv·2024·10.5281/zenodo.13341224·arXiv:2412.02822AbstractWe investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several dynamically stable phases across the doping-dependent phase diagram. We observe a doping-induced increase in the superconducting transition temperature Tc, followed by a reduction in Tc due to the formation of charge density waves (CDWs), polaronic distortions, and structural transition from the H to the 1T′ phase. Our work reconciles various experimental observations of CDWs in MoS₂ with its doping-dependent superconducting dome structure, which occurs due to the 1 × 1 H to 2 × 2 CDW phase transition.Read more
Electron-doped 1×1 H-phase MoS₂ monolayer used as the baseline phase in the first-principles phase diagram.2 characterizations3 properties3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Electron-doped 2×2 charge-density-wave supercell of MoS₂ monolayer with triangular Mo distortions.2 characterizations1 property3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Electron-doped 1T′-phase MoS₂ monolayer considered as a metastable high-doping structure.2 characterizations2 properties3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Research paperComputational DFTComputed PhononTheoreticalComputational MultiscaleUnderstanding the origin of superconducting dome in electron-doped MoS₂ monolayerNina Girotto Erhardt, Jan Berges, Samuel Poncé, Dino NovkoarXiv·2024·10.5281/zenodo.13341224·arXiv:2412.02822AbstractWe investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several dynamically stable phases across the doping-dependent phase diagram. We observe a doping-induced increase in the superconducting transition temperature Tc, followed by a reduction in Tc due to the formation of charge density waves (CDWs), polaronic distortions, and structural transition from the H to the 1T′ phase. Our work reconciles various experimental observations of CDWs in MoS₂ with its doping-dependent superconducting dome structure, which occurs due to the 1 × 1 H to 2 × 2 CDW phase transition.Read more
Electron-doped 1×1 H-phase MoS₂ monolayer used as the baseline phase in the first-principles phase diagram.2 characterizations3 properties3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Electron-doped 2×2 charge-density-wave supercell of MoS₂ monolayer with triangular Mo distortions.2 characterizations1 property3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Electron-doped 1T′-phase MoS₂ monolayer considered as a metastable high-doping structure.2 characterizations2 properties3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Research paperComputational DFTComputed PhononTheoreticalComputational MultiscaleUnderstanding the origin of superconducting dome in electron-doped MoS₂ monolayerNina Girotto Erhardt, Jan Berges, Samuel Poncé, Dino NovkoarXiv·2024·10.5281/zenodo.13341224·arXiv:2412.02822AbstractWe investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several dynamically stable phases across the doping-dependent phase diagram. We observe a doping-induced increase in the superconducting transition temperature Tc, followed by a reduction in Tc due to the formation of charge density waves (CDWs), polaronic distortions, and structural transition from the H to the 1T′ phase. Our work reconciles various experimental observations of CDWs in MoS₂ with its doping-dependent superconducting dome structure, which occurs due to the 1 × 1 H to 2 × 2 CDW phase transition.Read more
Electron-doped 1×1 H-phase MoS₂ monolayer used as the baseline phase in the first-principles phase diagram.2 characterizations3 properties3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Electron-doped 2×2 charge-density-wave supercell of MoS₂ monolayer with triangular Mo distortions.2 characterizations1 property3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Electron-doped 1T′-phase MoS₂ monolayer considered as a metastable high-doping structure.2 characterizations2 properties3 figuresSimulated Supercell DftMoS₂Studied MaterialExpand