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采用第一性原理的贋势平面波方法,对比研究了未掺杂和掺杂过渡金属Tc、非金属P及Tc-P共掺杂的单层MoS2的电子结构和光学性质。计算结果表明:掺杂改变了费米面附近的电子结构,使得导带向低能方向偏移,并且带隙由K点转化为Γ点,形成Γ点的直接带隙半导体。掺杂P使带隙值变小,形成p型半导体;掺杂Tc使带隙变宽,形成n型半导体;Tc-P共掺杂,由于p型和n型半导体相互调制,使得单层MoS2转变为性能更优的本征半导体;掺杂使光跃迁强度减小,且向低能方向偏移。
The first-principle pseudopotential plane wave method was used to study the electronic structure and optical properties of un-doped and doped transition metal Tc, non-metallic P and Tc-P codoped single-layer MoS2. The calculated results show that the doping changes the electronic structure near the Fermi surface so that the conduction band shifts to a low energy direction, and the band gap changes from K point to Γ point to form a Γ point direct band gap semiconductor. Doped P band gap value becomes smaller, the formation of a p-type semiconductor; doping Tc widen the bandgap to form an n-type semiconductor; Tc-P co-doped, as the p-type and n-type semiconductor mutual modulation, making a single MoS2 Into the more excellent performance of the intrinsic semiconductor; doping to reduce the intensity of light transitions, and shift to low energy direction.