The structural,electronic,mechanical properties,and frequency-dependent refractive indexes of GaSe1-xSx（x=0,0.25,and 1） are studied by using the first-principles pseudopotential method within density functional theo...The structural,electronic,mechanical properties,and frequency-dependent refractive indexes of GaSe1-xSx（x=0,0.25,and 1） are studied by using the first-principles pseudopotential method within density functional theory.The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe1-xSx（x=0,0.25,and 1）.Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C（11） and C（66）.Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of e-GaSe with S.The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S（Se）,rather than interlayer force,is a key factor influencing the electronic exciton energy of the layer semiconductor.The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.51202250)
文摘The structural,electronic,mechanical properties,and frequency-dependent refractive indexes of GaSe1-xSx（x=0,0.25,and 1） are studied by using the first-principles pseudopotential method within density functional theory.The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe1-xSx（x=0,0.25,and 1）.Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C（11） and C（66）.Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of e-GaSe with S.The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S（Se）,rather than interlayer force,is a key factor influencing the electronic exciton energy of the layer semiconductor.The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence.
