BAND OFFSETS AND OPTICAL BOWINGS OF CHALCOPYRITES AND ZN-BASED II-VI ALLOYS

被引:450
作者
WEI, SH
ZUNGER, A
机构
[1] National Renewable Energy Laboratory, Golden
关键词
D O I
10.1063/1.359901
中图分类号
O59 [应用物理学];
学科分类号
摘要
Using first-principles band-structure theory we have systematically calculated the (i) alloy bowing coefficients, (ii) alloy mixing enthalpies, and (iii) interfacial valence- and conduction-band offsets for three mixed-anion (CuInX(2), X = S, Se, Te) and three mixed-cation (CuMSe(2), M = Al, Ga, In) chalcopyrite systems. The random chalcopyrite alloys are represented by special quasirandom structures (SQS). The calculated bowing coefficients are in good agreement with the most recent experimental data for stoichiometric alloys. Results for the mixing enthalpies acid the band offsets are provided as predictions to be tested experimentally. Comparing our calculated bowing and band offsets for the mixed-anion chalcopyrite alloys with those of the corresponding Zn chalcogenide alloys (ZnX, X = S, Se, Te), we find that the larger p-d coupling in chalcopyrite alloys reduces their band offsets and optical bowing. Bowing parameters for ordered, Zn-based II-VI alloys in the CuAu, CuPt, and chalcopyrite structures are presented: we find that ordered Zn2SeTe has bowing coefficients of 1.44 and 3.15 eV in the CuAu and CuPt structures, while the random ZnSexTe1-x alloy has a bowing of 1.14 eV. The band alignment between CuInSe2 and CuInSe2-derived ordered vacancy compounds are also presented. (C) 1995 American Institute of Physics.
引用
收藏
页码:3846 / 3856
页数:11
相关论文
共 93 条
  • [71] SUSLINA LG, 1977, SOV PHYS SEMICOND+, V11, P1132
  • [72] VARIATION OF THE ENERGY-GAP WITH COMPOSITION IN AIBIIIC2VI CHALCOPYRITE-STRUCTURE ALLOYS
    TINOCO, T
    QUINTERO, M
    RINCON, C
    [J]. PHYSICAL REVIEW B, 1991, 44 (04): : 1613 - 1615
  • [73] PHASE-DIAGRAM AND OPTICAL-ENERGY GAPS FOR CUINYGA1-YSE2 ALLOYS
    TINOCO, T
    RINCON, C
    QUINTERO, M
    PEREZ, GS
    [J]. PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1991, 124 (02): : 427 - 434
  • [74] DEPENDENCE OF ENERGY-GAP ON X IN CUALXGA1-XS2 MIXED-CRYSTAL SYSTEM
    TSUBOI, N
    KOBAYASHI, S
    KANEKO, F
    MARUYAMA, T
    [J]. JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 1988, 27 (06): : 972 - 978
  • [75] BAND-OFFSET AT P-ZNTE P-ZNSE HETEROINTERFACE
    UKITA, M
    HIEI, F
    NAKANO, K
    ISHIBASHI, A
    [J]. APPLIED PHYSICS LETTERS, 1995, 66 (02) : 209 - 211
  • [76] BAND LINEUPS AND DEFORMATION POTENTIALS IN THE MODEL-SOLID THEORY
    VAN DE WALLE, CG
    [J]. PHYSICAL REVIEW B, 1989, 39 (03) : 1871 - 1883
  • [77] The constitution of the mixed crystals and the filling of space of the atoms
    Vegard, L
    [J]. ZEITSCHRIFT FUR PHYSIK, 1921, 5 : 17 - 26
  • [78] WEI S, UNPUB
  • [79] LOCAL-DENSITY-FUNCTIONAL CALCULATION OF THE PRESSURE-INDUCED METALLIZATION OF BASE AND BATE
    WEI, SH
    KRAKAUER, H
    [J]. PHYSICAL REVIEW LETTERS, 1985, 55 (11) : 1200 - 1203
  • [80] DEPENDENCE OF THE OPTICAL-PROPERTIES OF SEMICONDUCTOR ALLOYS ON THE DEGREE OF LONG-RANGE ORDER
    WEI, SH
    LAKS, DB
    ZUNGER, A
    [J]. APPLIED PHYSICS LETTERS, 1993, 62 (16) : 1937 - 1939