Citation: Zhihao HE, Jiafu DING, Yunjie WANG, Xin SU. First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb)[J]. Chinese Journal of Inorganic Chemistry, ;2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390 shu

First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb)

Zhihao HE ^{1, 2} ,
Jiafu DING ^{1, 2} ,
Yunjie WANG ^{1, 2} ,
Xin SU ^{1, 2,,}

1.
School of Physical Science and Technology, Yili Normal University, Yining, Xinjiang 835000, China
2.
Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter Physics, Yili Normal University, Yining, Xinjiang 835000, China

Corresponding author: Xin SU, suxin_phy@sina.com
Received Date: 3 September 2024
Revised Date: 25 March 2025

Figures(6)

This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors (AlX, X=N, P, As, Sb) and indium-based semiconductors (InX, X=N, P, As, Sb) as potential materials for optical devices. Band structure calculations reveal that, except for InSb, all other compounds are direct bandgap semiconductors, with AlN exhibiting a bandgap of 3.245 eV. The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X. In contrast, the conduction band minimum is influenced by all orbitals, with a predominant contribution from the p-orbitals. The static dielectric constant increased with the expansion of the unit cell volume. Compared to AlX and InX with larger X atoms, AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance. Regarding mechanical properties, AlN and InN displayed greater shear and bulk modulus than the other compounds. Moreover, among these eight crystal types, a higher modulus was associated with a lower light loss function value, indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.
- aluminium-based semiconductor,
- indium-based semiconductor,
- first principle,
- electronic structure,
- optical property
1. [1]
  MORKOÇ H, STRITE S, GAO G B, LIN M E, SVERDLOV B, BURNS M. Large band gap SiC, Ⅲ-Ⅴ nitride, and Ⅱ-Ⅵ ZnSe-based semiconductor device technologies[J]. J. Appl. Phys., 1994,76(3):1363-1398. doi: 10.1063/1.358463
2. [2]
  MURANAKA T, KIKUCHI Y, YOSHIZAWA T, SHIRAKAWA N, AKIMITSU J. Superconductivity in carrier-doped silicon carbide[J]. Sci. Technol. Adv. Mater., 2009,9(4)044204.
3. [3]
  ZHANG W Y, RISTEIN J, LEY L. Hydrogen-terminated diamond electrodes. Ⅱ. Redox activity[J]. Phys. Rev. E, 2008,78(4)041603. doi: 10.1103/PhysRevE.78.041603
4. [4]
  COLLINS A T. The optical and electronic properties of semiconducting diamond[J]. Philos. Trans. R. Soc. A, 1993,342(1664):233-244.
5. [5]
  ZHANG Z R, CHAI C C, ZHANG W, SONG Y X, KONG L C, YANG Y T. First-principles study on Ⅲ-nitride polymorphs: AlN/GaN/InN in the Pmn2₁ phase[J]. Materials, 2020,13(14)3212. doi: 10.3390/ma13143212
6. [6]
  YU J D, WANG L, HAO Z B, LUO Y, SUN C Z, WANG J, HAN Y J, XIONG B, LI H T. Van der Waals epitaxy of Ⅲ-nitride semiconductors based on 2D materials for flexible applications[J]. Adv. Mater., 2020,32(15)1903407. doi: 10.1002/adma.201903407
7. [7]
  MIKHAILOVA M P, MOISEEV K D, YAKOVLEV Y P. Discovery of Ⅲ-Ⅴ semiconductors: Physical properties and application[J]. Semiconductors, 2019,53:273-290. doi: 10.1134/S1063782619030126
8. [8]
  PARAMESHWARAN V, XU X, CLEMENS B. Crystallinity, surface morphology, and photoelectrochemical effects in conical InP and InN nanowires grown on silicon[J]. ACS Appl. Mater. Interfaces, 2016,8(33):21454-21464. doi: 10.1021/acsami.6b05749
9. [9]
  XU L F, BU W. Mechanical and thermodynamic properties of AlX (X=N, P, As) compounds[J]. Int. J. Mod. Phys. B, 2017,31(23)1750167. doi: 10.1142/S0217979217501673
10. [10]
  KNEISSL M, KOLBE T, CHUA C, KUELLER V, LOBO N, STELLMACH J, KNAUER A, RODRIGUEZ H, EINFELDT S, YANG Z. Advances in group Ⅲ-nitride-based deep UV light-emitting diode technology[J]. Semicond. Sci. Technol., 2010,26(1)014036.
11. [11]
  MORKOÇ H. Potential applications of Ⅲ-Ⅴ nitride semiconductors[J]. Mater. Sci. Eng. B, 1997,43(1/2/3):137-146.
12. [12]
  TING D Z, SOIBEL A, KHOSHAKHLAGH A, KEO S A, RAFOL S B, FISHER A M, PEPPER B J, LUONG E M, HILL C J, GUNAPALA S D. Advances in Ⅲ-Ⅴ semiconductor infrared absorbers and detectors[J]. Infrared Phys. Technol., 2019,97:210-216. doi: 10.1016/j.infrared.2018.12.034
13. [13]
  GUHA B, MARIANI S, LEMAÎTRE A, COMBRIÉ S, LEO G, FAVERO L. High frequency optomechanical disk resonators in Ⅲ-Ⅴ ternary semiconductors[J]. Opt. Express, 2017,25(20):24639-24649. doi: 10.1364/OE.25.024639
14. [14]
  KULTAYEVA S, KIM Y W. Mechanical, thermal, and electrical properties of pressureless sintered SiC-AlN ceramics[J]. Ceram. Int., 2020,46(11):19264-19273. doi: 10.1016/j.ceramint.2020.04.266
15. [15]
  PLOOG K, DÖHLER G H. Compositional and doped superlattices in Ⅲ-Ⅴ semiconductors[J]. Adv. Phys., 1983,32(3):285-359. doi: 10.1080/00018738300101561
16. [16]
  DONG Y C, GUO Z Y, BI Y J, LIN Z. First principles calculations of the electronic structure of Mg, Cd doped AlN[J]. Journal of South China Normal University (Natural Science Edition), 2009,41(3):55-59.
17. [17]
  NABI S, ANWAR A W, WAZIR Z, ASLAM M, HAQ N U, MOIN M, TAYYAB M, ALI A, GHANI M U, NABI K. First principle computation of pure and (Sc, P, Bi)-doped AlSb for optoelectronic and photonic applications[J]. J. Inorg. Organomet. Polym. Mater., 2024,34(4):1808-1821. doi: 10.1007/s10904-023-02922-3
18. [18]
  WANG S Y, FAN X L, AN Y R. Room-temperature ferromagnetism in alkaline-earth-metal doped AlP: First-principle calculations[J]. Comput. Mater. Sci., 2018,142:338-345. doi: 10.1016/j.commatsci.2017.10.041
19. [19]
  LI J T, ZHOU X L. The structural, electronic, and optical properties of a novel multilayer heterostructure ZnSe/AlAs/GaAs: First-principles study[J]. Phys. Status Solidi B-Basic Solid State Phys., 2021,258(6)2100034. doi: 10.1002/pssb.202100034
20. [20]
  SARMAZDEH M M, MENDI R T, ZELATI A, BOOCHANI A, NOFELI F. First-principles study of optical properties of InN nanosheet[J]. Int. J. Mod. Phys. B, 2016,30(19)1650117. doi: 10.1142/S0217979216501174
21. [21]
  ALI M S, PARVIN R. Investigation of pressure effect on structural, mechanical, electrical and optical properties of AlAs for optoelectronic applications[J]. Physica B, 2024,673415491. doi: 10.1016/j.physb.2023.415491
22. [22]
  JALIL A, AGATHOPOULOS S, KHAN N Z, KHAN S A, KIANI M, KHAN K, ZHU L. New physical insight in structural and electronic properties of InSb nano-sheet being rolled up into single-wall nanotubes[J]. Appl. Surf. Sci., 2019,487:550-557. doi: 10.1016/j.apsusc.2019.05.143
23. [23]
  BAFEKRY A, FARAJI M, FADLALLAH M M, JAPPOR H R, KARBASIZADEH S, GHERGHEREHCHI M, SARSARI A I, ZIABARI A A. Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure: A first-principles study[J]. Phys. Chem. Chem. Phys., 2021,23(34):18752-18759. doi: 10.1039/D1CP02590B
24. [24]
  SALMI L, MERADJI H, GHEMID S, OUMELAZ F, KHENATA R. Phase stability, pressure-induced phase transition and electronic properties of AlX (X=P, As and Sb) compounds from first principle calculations[J]. Phase Transit., 2020,93(9):843-855. doi: 10.1080/01411594.2020.1795858
25. [25]
  VURGAFTMAN I, MEYER J R, RAM-MOHAN L R. Band parameters for Ⅲ-Ⅴ compound semiconductors and their alloys[J]. J. Appl. Phys., 2001,89(11):5815-5875. doi: 10.1063/1.1368156
26. [26]
  KABITA K, MAIBAM J, SHARMA B I, THAPA R K, SINGH R K B. First principle study on pressure-induced electronic structure and elastic properties of indium phosphide (InP)[J]. Indian J. Phys., 2015,89:1265-1271. doi: 10.1007/s12648-015-0701-0
27. [27]
  DÍAZ J G, BRYANT G W, JASKÓLSKI W, ZIELIŃSKI M. Theory of InP nanocrystals under pressure[J]. Phys. Rev. B, 2007,75(24)245433. doi: 10.1103/PhysRevB.75.245433
28. [28]
  MAMINDLA R, NIRANJAN M K. Influence of temperature on bandgap shifts, optical properties and photovoltaic parameters of GaAs/AlAs and GaAs/AlSb p-n heterojunctions: Insights from ab-initio DFT+NEGF studies[J]. J. Phys.-Condens. Matter, 2024,36(20)205504. doi: 10.1088/1361-648X/ad2793
29. [29]
  BUCKERIDGE J, VEAL T D, CATLOW C R A, SCANLON D O. Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb[J]. Phys. Rev. B, 2019,100(3)035207. doi: 10.1103/PhysRevB.100.035207
30. [30]
  WANG Y, YIN H T, CAO R G, ZAHID F, ZHU Y, LIU L, WANG J, GUO H. Electronic structure of Ⅲ-Ⅴ zinc-blende semiconductors from first principles[J]. Phys. Rev. B, 2013,87(23)235203. doi: 10.1103/PhysRevB.87.235203
31. [31]
  SEGALL M D, LINDAN P J D, PROBERT M J, PICKARD C J, HASNIP P J, CLARK S J, PAYNE M C. First-principles simulation: Ideas, illustrations and the CASTEP code[J]. J. Phys.-Condens. Matter, 2002,14(11):2717-2744. doi: 10.1088/0953-8984/14/11/301
32. [32]
  MONKHORST H J, PACK J D. Special points for Brillouin-zone integrations[J]. Phys. Rev. B, 1976,13(12):5188-5192. doi: 10.1103/PhysRevB.13.5188
33. [33]
  PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Phys. Rev. Lett., 1996,77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865
34. [34]
  CEPERLEY D M, ALDER B J. Ground state of the electron gas by a stochastic method[J]. Phys. Rev. Lett., 1980,45(7):566-569. doi: 10.1103/PhysRevLett.45.566
35. [35]
  HEYD J, SCUSERIA G E, ERNZERHOF M. Hybrid functionals based on a screened Coulomb potential[J]. J. Chem. Phys., 2003,118(18):8207-8215. doi: 10.1063/1.1564060
36. [36]
  HAMANN D R, SCHLÜTER M, CHIANG C. Norm-conserving pseudopotentials[J]. Phys. Rev. Lett., 1979,43(20):1494-1497. doi: 10.1103/PhysRevLett.43.1494
37. [37]
  JI J, YU G, XU C, XIANG H J. Fractional quantum ferroelectricity[J]. Nat. Commun., 2024,15(1)135. doi: 10.1038/s41467-023-44453-y
38. [38]
  ZHANG J H, DU Y H, MA L S, LI R Y. Structural properties, electronic structure and bonding of Ba₁₀(PO₄)₆X₂ (X=F, Cl and Br)[J]. J. Alloy. Compd., 2016,680:121-128. doi: 10.1016/j.jallcom.2016.04.114
39. [39]
  HEYD J, PERALTA J E, SCUSERIA G E, MARTIN R L. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional[J]. J. Chem. Phys., 2005,123(17)174101. doi: 10.1063/1.2085170
40. [40]
  GUO Q X, YOSHIDA A. Temperature dependence of band gap change in InN and AlN[J]. Jpn. J. Appl. Phys., 1994,33(5):2453-2456.
41. [41]
  MONEMAR B. Fundamental energy gaps of AlAs and AlP from photoluminescence excitation spectra[J]. Phys. Rev. B, 1973,8(12):5711-5718. doi: 10.1103/PhysRevB.8.5711
42. [42]
  ZHU X, LOUIE S G. Quasiparticle band structure of thirteen semiconductors and insulators[J]. Phys. Rev. B, 1991,43(17):14142-14156. doi: 10.1103/PhysRevB.43.14142
43. [43]
  LI H L, LI Y B, ZHU L, YE K. Experimental and first-principles studies of structural and optical properties of rare earth (RE=La, Er, Nd) doped ZnO[J]. J. Alloy. Compd., 2014,617:102-107. doi: 10.1016/j.jallcom.2014.08.019
44. [44]
  ZHANG R L, LU S S, XIAO Q Q, XIE Q. A first-principles study of the electronic structure and optical properties of Lu-doped AlN[J]. Chinese J. Inorg. Chem., 2023,39(1):150-158.
45. [45]
  AMBROSCH-DRAXL C, SOFO J O. Linear optical properties of solids within the full-potential linearized augmented planewave method[J]. Comput. Phys. Commun., 2006,175(1):1-14. doi: 10.1016/j.cpc.2006.03.005
46. [46]
  BAI P, LI X H, YANG N, CHU W D, BAI X Q, HUANG S H, ZHANG Y H, SHEN W Z, FU Z L, SHAO D X, TAN Z Y, LI H, CAO J C, LI L H, LINFIELD E H, XIE Y, ZHAO Z R. Broadband and photovoltaic THz/IR response in the GaAs-based ratchet photodetector[J]. Sci. Adv., 2022,8(21)eabn2031. doi: 10.1126/sciadv.abn2031
47. [47]
  SHEN X C. Spectroscopic and optical properties of semiconductors[M]. Beijing: Science Press, 2002
48. [48]
  RADZWAN A, AHMED R, SHAARI A, LAWAL A. First-principles study of electronic and optical properties of antimony sulphide thin film[J]. Optik, 2020,202163631. doi: 10.1016/j.ijleo.2019.163631
49. [49]
  LIU Q J, RAN Z, LIU F S, LIU Z T. Phase transitions and mechanical stability of TiO₂ polymorphs under high pressure[J]. J. Alloy. Compd., 2015,631:192-201. doi: 10.1016/j.jallcom.2015.01.085
50. [50]
  LV Z L, CUI H L, Wang H, LI X H, JI G F. Electronic and elastic properties of BaLiF₃ with pressure effects: First-principles study[J]. Phys. Status Solidi B, 2016,253(9):1788-1794. doi: 10.1002/pssb.201600094
51. [51]
  HUNTINGTON H B. The elastic constants of crystals[M]. New York: Academic Press, 1958: 213-351
52. [52]
  AYDIN S, SIMSEK M. First-principles calculations of elemental crystalline boron phases under high pressure: Orthorhombic B₂₈ and tetragonal B₄₈[J]. J. Alloy. Compd., 2011,509(17):5219-5229. doi: 10.1016/j.jallcom.2011.02.070
53. [53]
  RANGANATHAN S I, OSTOJA-STARZEWSKI M. Universal elastic anisotropy index[J]. Phys. Rev. Lett., 2008,101(5)055504. doi: 10.1103/PhysRevLett.101.055504
54. [54]
  LIU Y H, CHONG X Y, JIANG Y H, ZHOU R, FENG J. Mechanical properties and electronic structures of Fe-Al intermetallic[J]. Physica B, 2017,506:1-11. doi: 10.1016/j.physb.2016.10.032
55. [55]
  CHONG D P. Computational study of polarizability anisotropies[J]. Can. J. Chem., 2018,96(10):934-938. doi: 10.1139/cjc-2018-0171
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