Composition-dependent band gap in ZnSxSe1-x:: a combined experimental and theoretical study

被引:55
作者
Homann, T
Hotje, U
Binnewies, M
Börger, A
Becker, KD
Bredow, T
机构
[1] Leibniz Univ Hannover, D-30167 Hannover, Germany
[2] Leibniz Univ Hannover, Inst Anorgan Chem, D-30167 Hannover, Germany
[3] Tech Univ Braunschweig, Inst Phys & Theoret Chem, D-38106 Braunschweig, Germany
关键词
zinc sulphide; zinc selenide; density functional calculations; optical band gap;
D O I
10.1016/j.solidstatesciences.2005.08.015
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The energetic, structural and electronic properties of ZnS-ZnSe mixed phases have been investigated by a combined experimental and theoretical approach. The crystallographic parameters of the mixed crystals have been measured by X-ray powder methods. The band gaps are determined from optical spectroscopy. The results of quantum chemical calculations at density functional level are compared to the experimental data. The solid solutions were modeled with supercells of varying S and Se content. Both experimentally and theoretically, an almost linear dependence of the lattice constant and cohesion energy on composition was found. The influence of anion distribution and local relaxation on the calculated electronic structure was investigated. The optical band gap shows a non-linear dependence on the S content. (c) 2005 Elsevier SAS. All rights reserved.
引用
收藏
页码:44 / 49
页数:6
相关论文
共 36 条
  • [11] Structural and electronic properties of Li2B4O7
    Islam, MM
    Maslyuk, VV
    Bredow, T
    Minot, C
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (28) : 13597 - 13604
  • [12] Miscibility of zinc chalcogenides
    Janetzko, F
    Jug, K
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (25) : 5449 - 5453
  • [13] ANOMALOUS VARIATION OF BAND GAP WITH COMPOSITION IN ZINC SULFO-TELLURIDES AND SELENO-TELLURIDES
    LARACH, S
    SHRADER, RE
    STOCKER, CF
    [J]. PHYSICAL REVIEW, 1957, 108 (03): : 587 - 589
  • [14] LIAS SG, 1988, J PHYS CHEM REF DATA, V17, P1
  • [15] Quasiparticle band structure of ZnS and ZnSe
    Luo, WD
    Ismail-Beigi, S
    Cohen, ML
    Louie, SG
    [J]. PHYSICAL REVIEW B, 2002, 66 (19) : 1952151 - 1952156
  • [16] MADELUNG O, 1987, NUMERICAL DATA FUN A, V22
  • [17] McMurdie H., 1986, POWDER DIFFR, V1, P345, DOI [10.1017/S0885715600011581, DOI 10.1017/S0885715600011581]
  • [18] Milman V, 2000, INT J QUANTUM CHEM, V77, P895, DOI 10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO
  • [19] 2-C
  • [20] The compressibility of media under extreme pressures
    Murnaghan, FD
    [J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1944, 30 : 244 - 247