Anti-perovskites A3SnO(A=Ca,Sr,and Ba)are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry,spi...Anti-perovskites A3SnO(A=Ca,Sr,and Ba)are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry,spin–orbit coupling,and band overlap.This provides an exciting playground for modulating their electronic properties in the two-dimensional(2D)limit.Herein,we employ first-principles density functional theory(DFT)calculations by combining dispersion-corrected SCAN+rVV10 and mBJ functionals for a comprehensive side-by-side comparison of the structural,thermodynamic,dynamical,mechanical,electronic,and thermoelectric properties of bulk and monolayer(one unit cell thick)A3SnO anti-perovskites.Our results show that 2D monolayers derived from bulk A3SnO anti-perovskites are structurally and energetically stable.Moreover,Rashba-type splitting in the electronic structure of Ca3SnO and Sr3SnO monolayers is observed owing to strong spin–orbit coupling and inversion asymmetry.On the other hand,monolayer Ba3SnO exhibits Dirac cone at the high-symmetryΓpoint due to the domination of band overlap.Based on the predicted electronic transport properties,it is shown that inversion asymmetry plays an essential character such that the monolayers Ca3SnO and Sr3SnO outperform thermoelectric performance of their bulk counterparts.展开更多
基金The computations were enabled by resources provided by the Swedish National Infrastructure for Computing(SNIC)at HPC2N and NSC partially funded by the Swedish Research Council through grant agreement no.2018-05973.
文摘Anti-perovskites A3SnO(A=Ca,Sr,and Ba)are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry,spin–orbit coupling,and band overlap.This provides an exciting playground for modulating their electronic properties in the two-dimensional(2D)limit.Herein,we employ first-principles density functional theory(DFT)calculations by combining dispersion-corrected SCAN+rVV10 and mBJ functionals for a comprehensive side-by-side comparison of the structural,thermodynamic,dynamical,mechanical,electronic,and thermoelectric properties of bulk and monolayer(one unit cell thick)A3SnO anti-perovskites.Our results show that 2D monolayers derived from bulk A3SnO anti-perovskites are structurally and energetically stable.Moreover,Rashba-type splitting in the electronic structure of Ca3SnO and Sr3SnO monolayers is observed owing to strong spin–orbit coupling and inversion asymmetry.On the other hand,monolayer Ba3SnO exhibits Dirac cone at the high-symmetryΓpoint due to the domination of band overlap.Based on the predicted electronic transport properties,it is shown that inversion asymmetry plays an essential character such that the monolayers Ca3SnO and Sr3SnO outperform thermoelectric performance of their bulk counterparts.
