TY - JOUR
T1 - First-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloys
AU - Noor, Naveed Ahmed
AU - Ikram, Nazma
AU - Ali, Sana Zulfiqar
AU - Nazir, Safdar
AU - Alay-E-Abbas, Syed Muhammad
AU - Shaukat, Ali
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2010/10
Y1 - 2010/10
N2 - Structural, electronic and optical properties of ternary alloy system CdxZn1-xS have been studied using first-principles approach based on density functional theory. Electronic structure, density of states and energy band gap values for CdxZn1-xS are estimated in the range 0 ≤ x ≤ 1 using both the standard local density approximation (LDA) as well as the generalized gradient approximations (GGA) of Wu-Cohen (WC) for the exchange-correlation potential. It is observed that the direct band gap EgΓ-Γ of CdxZn1-xS decreases nonlinearly with the compositional parameter x, as observed experimentally. It is also found that Cd s and d, S p and Zn d states play a major role in determining the electronic properties of this alloy system. Furthermore, results for complex dielectric constant ε(ω), refractive index n(ω), normal-incidence reflectivity R(ω), absorption coefficient α(ω) and optical conductivity σ(ω) are also described in a wide range of the incident photon energy and compared with the existing experimental data. © 2010 Elsevier B.V. All rights reserved.
AB - Structural, electronic and optical properties of ternary alloy system CdxZn1-xS have been studied using first-principles approach based on density functional theory. Electronic structure, density of states and energy band gap values for CdxZn1-xS are estimated in the range 0 ≤ x ≤ 1 using both the standard local density approximation (LDA) as well as the generalized gradient approximations (GGA) of Wu-Cohen (WC) for the exchange-correlation potential. It is observed that the direct band gap EgΓ-Γ of CdxZn1-xS decreases nonlinearly with the compositional parameter x, as observed experimentally. It is also found that Cd s and d, S p and Zn d states play a major role in determining the electronic properties of this alloy system. Furthermore, results for complex dielectric constant ε(ω), refractive index n(ω), normal-incidence reflectivity R(ω), absorption coefficient α(ω) and optical conductivity σ(ω) are also described in a wide range of the incident photon energy and compared with the existing experimental data. © 2010 Elsevier B.V. All rights reserved.
UR - http://hdl.handle.net/10754/561533
UR - https://linkinghub.elsevier.com/retrieve/pii/S0925838810019341
UR - http://www.scopus.com/inward/record.url?scp=77957120785&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2010.07.197
DO - 10.1016/j.jallcom.2010.07.197
M3 - Article
SN - 0925-8388
VL - 507
SP - 356
EP - 363
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
IS - 2
ER -