原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
2015年
3期
456-462
,共7页
范梦慧%谢泉%蔡勋明%岑伟富%骆最芬%郭笑天%闫万珺
範夢慧%謝泉%蔡勛明%岑偉富%駱最芬%郭笑天%閆萬珺
범몽혜%사천%채훈명%잠위부%락최분%곽소천%염만군
MoS2%第一性原理%缺陷%电子结构%光学性质
MoS2%第一性原理%缺陷%電子結構%光學性質
MoS2%제일성원리%결함%전자결구%광학성질
MoS2%First-principles%Point defect%Electronic structure%Optical properties
采用基于第一性原理的贋势平面波方法，对不同类型点缺陷单层MoS2电子结构、能带结构、态密度和光学性质进行计算.计算结果表明：单层MoS2属于直接带隙半导体，禁带宽度为1.749eV，Mo空位缺陷V－Mo的存在使得单层MoS2转化为间接带隙Eg ＝0.660eV的p型半导体，S空位缺陷V－S使得MoS2带隙变窄为Eg ＝0.985eV半导体，S原子替换Mo原子S－Mo反位缺陷的存在使得MoS2转化为带隙Eg ＝0.374eV半导体；Mo原子替换S原子Mo－S反位缺陷形成Eg ＝0.118eV直接带隙半导体.费米能级附近的电子态密度主要由Mo的4d态和s的3p态电子贡献.光学性质计算表明：空位缺陷对MoS2的光学性质影响最为显著，可以增大MoS2的静态介电常数、折射率n0和反射率，降低吸收系数和能量损失.
採用基于第一性原理的贋勢平麵波方法，對不同類型點缺陷單層MoS2電子結構、能帶結構、態密度和光學性質進行計算.計算結果錶明：單層MoS2屬于直接帶隙半導體，禁帶寬度為1.749eV，Mo空位缺陷V－Mo的存在使得單層MoS2轉化為間接帶隙Eg ＝0.660eV的p型半導體，S空位缺陷V－S使得MoS2帶隙變窄為Eg ＝0.985eV半導體，S原子替換Mo原子S－Mo反位缺陷的存在使得MoS2轉化為帶隙Eg ＝0.374eV半導體；Mo原子替換S原子Mo－S反位缺陷形成Eg ＝0.118eV直接帶隙半導體.費米能級附近的電子態密度主要由Mo的4d態和s的3p態電子貢獻.光學性質計算錶明：空位缺陷對MoS2的光學性質影響最為顯著，可以增大MoS2的靜態介電常數、摺射率n0和反射率，降低吸收繫數和能量損失.
채용기우제일성원리적안세평면파방법，대불동류형점결함단층MoS2전자결구、능대결구、태밀도화광학성질진행계산.계산결과표명：단층MoS2속우직접대극반도체，금대관도위1.749eV，Mo공위결함V－Mo적존재사득단층MoS2전화위간접대극Eg ＝0.660eV적p형반도체，S공위결함V－S사득MoS2대극변착위Eg ＝0.985eV반도체，S원자체환Mo원자S－Mo반위결함적존재사득MoS2전화위대극Eg ＝0.374eV반도체；Mo원자체환S원자Mo－S반위결함형성Eg ＝0.118eV직접대극반도체.비미능급부근적전자태밀도주요유Mo적4d태화s적3p태전자공헌.광학성질계산표명：공위결함대MoS2적광학성질영향최위현저，가이증대MoS2적정태개전상수、절사솔n0화반사솔，강저흡수계수화능량손실.
The electronic structure, energy band structures, density of states and optical properties of monolayer MoS2 with point defects have been calculated by density functional theory ( DFT) of the first-principles pseudo potential method wave method.The calculated results show that monolayer MoS2 is a direct semiconductor with the band gap of 1.749eV, monolayer MoS2 with the point defect of Mo vacancy V-Mo is an indirect p type sem-iconductor with the band gap of 0.660eV, the band gap of monolayer MoS2 with the point defect of S vacancy V-S reduces to 0.985eV, monolayer MoS2 with the point defect of S-Mo that Mo is replaced by S is a direct semiconductor with the band gap of 0.374eV, monolayer MoS2 with the point defects of Mo-S that S is replaced by Mo is a direct semiconductor with the band gap of 0.118 eV.The density of states near the Fermi energy level is mainly composed of Mo-4d and S-3p states.The optical properties calculation indicates that among the four kinds of point defects, the vacancy defects are the most significant for the optical properties.The vacancy defects increase the dielectric function, the complex refractive index and the reflectivity, and decrease the absorption co-efficient and the loss function.
