کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1866887 | 1038086 | 2014 | 7 صفحه PDF | دانلود رایگان |
• The systematic calculation on structural, electronic and optical properties of ternary CdxZn1 − xS alloy are performed.
• We build two structures of ternary CdxZn1 − xS: wurtzite and zinc blende.
• The fundamental bandgap decreases, accompanying this structural phase transition.
• We report the structural phase transforms of CdxZn1 − xS alloys from wurtzite to zinc blende.
Structural, electronic and optical properties as well as structural phase transitions of ternary alloy CdxZn1 − xS have been investigated using the first-principles calculations based on the density functional theory. We found that the crystal structure of CdxZn1 − xS alloys transforms from wurtzite to zinc blende as Cd content of x=0.83x=0.83. Effect of Cd content on electronic structures of CdxZn1 − xS alloys has been studied. The bandgaps of CdxZn1 − xS alloys with wurtzite and zinc blende structures decrease with the increase of Cd content. Furthermore, dielectric constant and absorption coefficient also have been discussed in detail.
Journal: Physics Letters A - Volume 378, Issue 45, 3 October 2014, Pages 3382–3388