[ 1 ] J. Robertson, R. M. Wallace. High-k materials and metal gates for CMOS applications. Mat. Sci. Eng. R., 2015, 88: 1–41

[ 2 ] K. Cho. First-principles modeling of high-k gate dielectric materials. Comp. Mater. Sci., 2002, 23(1−4): 43–47 链接1

[ 3 ] M. Haverty, A. Kawamoto, K. Cho, R. Dutton. First-principles study of transition-metal aluminates as high-k gate dielectrics. Appl. Phys. Lett., 2002, 80(15): 2669–2671 链接1

[ 4 ] S. Park, L. Colombo, Y. Nishi, K. Cho. Ab initio study of metal gate electrode work function. Appl. Phys. Lett., 2005, 86(7): 073118 链接1

[ 5 ] J. H. Ha, P. C. McIntyre, K. Cho. First principles study of the HfO2/SiO2 interface: Application to high-k gate structures. J. Appl. Phys., 2007, 101(3): 033706

[ 6 ] The White House. About the Materials Genome Initiative. https://www.whitehouse.gov/mgi

[ 7 ] B. Lee, K. Cho. Extended embedded-atom method for platinum nanoparticles. Surf. Sci., 2006, 600(10): 1982–1990 链接1

[ 8 ] X. Hao, Experimental and theoretical study of CO oxidation on PdAu catalysts with NO pulse effects. Top. Catal., 2009, 52(13−20): 1946–1950 链接1

[ 9 ] B. Shan, First-principles-based embedded atom method for PdAu nanoparticles. Phys. Rev. B, 2009, 80(3): 035404

[10] M. J. Hale, S. I. Yi, J. Z. Sexton, A. C. Kummel, M. Passlack. Scanning tunneling microscopy and spectroscopy of gallium oxide deposition and oxidation on GaAs(001)-c(2×8)/(2×4). J. Chem. Phys., 2003, 119(13): 6719–6728

[11] D. L. Winn, M. J. Hale, T. J. Grassman, A. C. Kummel, R. Droopad, M. Passlack. Direct and indirect causes of Fermi level pinning at the SiO/GaAs interface. J. Chem. Phys., 2007, 126(8): 084703

[12] M. Passlack, R. Droopad, P. Fejes, L. Wang. Electrical properties of Ga2O3/GaAs interfaces and GdGaO dielectrics in GaAs-based MOSFETs. IEEE Electr. Device L., 2009, 30(1): 2–4 链接1

[13] C. L. Hinkle, Comparison of n-type and p-type GaAs oxide growth and its effects on frequency dispersion characteristics. Appl. Phys. Lett., 2008, 93(11): 113506 链接1

[14] C. L. Hinkle, M. Milojevic, E. M. Vogel, R. M. Wallace. The significance of core-level electron binding energies on the proper analysis of InGaAs interfacial bonding. Appl. Phys. Lett., 2009, 95(15): 151905 链接1

[15] R. V. Galatage, Accumulation capacitance frequency dispersion of III-V metal-insulator-semiconductor devices due to disorder induced gap states. J. Appl. Phys., 2014, 116(1): 014504 链接1

[16] M. Passlack, M. Hong, J. P. Mannaerts, S. N. G. Chu, R. L. Opila, N. Moriya. In-situ Ga2O3 process for GaAs inversion/accumulation device and surface passivation applications. In: 1995 International Electron Devices Meeting. Piscataway, NJ: IEEE, 1995: 383–386

[17] E. P. O’Reilly, J. Robertson. Electronic structure of amorphous III-V and II-VI compound semiconductors and their defects. Phys. Rev. B Condens. Matter, 1986, 34(12): 8684–8695 链接1

[18] P. W. Peacock, J. Robertson. Bonding, energies, and band offsets of Si-ZrO2 and HfO2 gate oxide interfaces. Phys. Rev. Lett., 2004, 92(5): 057601 链接1

[19] J. Robertson, L. Lin. Fermi level pinning in Si, Ge and GaAs systems—MIGS or defects? In: 2009 International Electron Devices Meeting. Piscataway, NJ: IEEE, 2009: 119

[20] W. Wang, K. Xiong, R. M. Wallace, K. Cho. Impact of interfacial oxygen content on bonding, stability, band offsets, and interface states of GaAs:HfO2 interfaces. J. Phys. Chem. C, 2010, 114(51): 22610–22618 链接1

[21] C. L. Hinkle, E. M. Vogel, P. D. Ye, R. M. Wallace. Interfacial chemistry of oxides on InxGa(1–x) As and implications for MOSFET applications. Curr. Opin. Solid St. M., 2011, 15(5): 188–207 链接1

[22] K. Kukli, M. Ritala, T. Sajavaara, J. Keinonen, M. Leskelä. Atomic layer deposition of hafnium dioxide films from hafnium tetrakis(ethylmethylamide) and water. Chem. Vapor. Depos., 2002, 8(5): 199–204 链接1

[23] S. Keun Kim, C. Seong Hwang, S. H. Ko Park, S. Jin Yun. Comparison between ZnO films grown by atomic layer deposition using H2O or O3 as oxidant. Thin Solid Films, 2005, 478(1−2): 103–108 链接1

[24] G. Henkelman, A. Arnaldsson, H. Jónsson. A fast and robust algorithm for Bader decomposition of charge density. Comp. Mater. Sci., 2006, 36(3): 354–360 链接1

[25] J. Robertson. Model of interface states at III-V oxide interfaces. Appl. Phys. Lett., 2009, 94(15): 152104 链接1

[26] W. Wang, G. Lee, M. Huang, R. M. Wallace, K. Cho. First-principles study of GaAs (001)-β2 (2 × 4) surface oxidation and passivation with H, Cl, S, F, and GaO. J. Appl. Phys., 2010, 107(10): 103720

[27] W. Wang, K. Xiong, C. Gong, R. M. Wallace, K. Cho. Si passivation effects on atomic bonding and electronic properties at HfO2/GaAs interface: A first-principles study. J. Appl. Phys., 2011, 109(6): 063704

[28] J. Robertson. Band offsets of wide-band-gap oxides and implications for future electronic devices. J. Vac. Sci. Technol. B, 2000, 18(3): 1785–1791

[29] G. D. Wilk, R. M. Wallace, J. M. Anthony. High-κ gate dielectrics: Current status and materials properties considerations. J. Appl. Phys., 2001, 89(10): 5243–5275

[30] C. G. van de Walle, R. M. Martin. Theoretical study of band offsets at semiconductor interfaces. Phys. Rev. B Condens. Matter, 1987, 35(15): 8154–8165 链接1

[31] H. M. Al-Allak, S. J. Clark. Valence-band offset of the lattice-matched β-FeSi2(100)/Si(001) heterostructure. Phys. Rev. B, 2001, 63(3): 033311

[32] V. V. Afanas’ev, Energy barriers at interfaces of (100)GaAs with atomic layer deposited Al2O3 and HfO2. Appl. Phys. Lett., 2008, 93(21): 212104 链接1

[33] G. Seguini, M. Perego, S. Spiga, M. Fanciulli, A. Dimoulas. Conduction band offset of HfO2 on GaAs. Appl. Phys. Lett., 2007, 91(19): 192902 链接1

[34] G. K. Dalapati, H. J. Oh, S. J. Lee, A. Sridhara, A. S. W. Wong, D. Chi. Energy-band alignments of HfO2 on p-GaAs substrates. Appl. Phys. Lett., 2008, 92(4): 042120 链接1

[35] J. Robertson, B. Falabretti. Band offsets of high K gate oxides on III-V semiconductors. J. Appl. Phys., 2006, 100(1): 014111

[36] A. G. Cullis, L. T. Canham. Visible light emission due to quantum size effects in highly porous crystalline silicon. Nature, 1991, 353(6342): 335–338 链接1

[37] V. Lehmann, U. Gösele. Porous silicon formation: A quantum wire effect. Appl. Phys. Lett., 1991, 58(8): 856–858 链接1

[38] J. Zhu, Z. G. Liu. Structure and dielectric properties of ultra-thin ZrO2 films for high-k gate dielectric application prepared by pulsed laser deposition. Appl. Phys. A-Mater., 2004, 78(5): 741–744 链接1

[39] C. L. Hinkle, GaAs interfacial self-cleaning by atomic layer deposition. Appl. Phys. Lett., 2008, 92(7): 071901 链接1

[40] C. L. Hinkle, Detection of Ga suboxides and their impact on III-V passivation and Fermi-level pinning. Appl. Phys. Lett., 2009, 94(16): 162101 链接1

[41] W. H. Press, B. P. Flannery, S. A. Teukolsky, W. T. Vetterling. Numerical Recipes: The Art of Scientific Computing. New York: Cambridge University Press, 1986

[42] J. P. Perdew, M. Ernzerhof, K. Burke. Rationale for mixing exact exchange with density functional approximations. J. Chem. Phys., 1996, 105(22): 9982–9985

[43] P. Hohenberg, W. Kohn. Inhomogeneous electron gas. Phys. Rev., 1964, 136(3B): B864–B871 链接1

[44] W. Kohn, L. J. Sham. Self-consistent equations including exchange and correlation effects. Phys. Rev., 1965, 140(4A): A1133–A1138 链接1

[45] J. P. Perdew, K. Burke, M. Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett., 1996, 77(18): 3865–3868 链接1

[46] L. C. West, S. J. Eglash. First observation of an extremely large-dipole infrared transition within the conduction band of a GaAs quantum well. Appl. Phys. Lett., 1985, 46(12): 1156–1158 链接1