First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal, and cubic crystallographic phases of HfO2

A first-principles study of native point defects in monoclinic, cubic, two different tetragonal, and five different orthorhombic phases of hafnia (HfO2) is presented. They include vacancy of tri-coordinated and tetra-coordinated oxygen, metal vacancy, interstitial metal, and interstitial oxygen. Defect formation energy, trap depth, and relaxation energy upon optical excitation of defects are listed. The trap depth of oxygen vacancies shows little variation among different phases compared to other defects. Results of the trap depth are compared against measurements and found to have reasonable agreement.

[1]  R. Degraeve,et al.  Defect profiling in FEFET Si:HfO2 layers , 2020 .

[2]  A. Subirats,et al.  Comphy - A compact-physics framework for unified modeling of BTI , 2018, Microelectron. Reliab..

[3]  T. Mikolajick,et al.  Atomic Structure of Domain and Interphase Boundaries in Ferroelectric HfO2 , 2017, 1709.08110.

[4]  Jacob L. Jones,et al.  A comprehensive study on the structural evolution of HfO2 thin films doped with various dopants , 2017 .

[5]  Robin Degraeve,et al.  First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device , 2016 .

[6]  G. Kresse,et al.  First-principles calculations for point defects in solids , 2014 .

[7]  V. Narayanan,et al.  Role of point defects and HfO2/TiN interface stoichiometry on effective work function modulation in ultra-scaled complementary metal–oxide–semiconductor devices , 2013 .

[8]  B. Yildiz,et al.  Intrinsic point-defect equilibria in tetragonal ZrO2: Density functional theory analysis with finite-temperature effects , 2012 .

[9]  Lide Zhang,et al.  Review and Perspective of Hf-based High-k Gate Dielectrics on Silicon , 2012 .

[10]  Thomas Mikolajick,et al.  Incipient Ferroelectricity in Al‐Doped HfO2 Thin Films , 2012 .

[11]  Rampi Ramprasad,et al.  Recent progress in ab initio simulations of hafnia-based gate stacks , 2012, Journal of Materials Science.

[12]  R. Ramprasad,et al.  Point defect chemistry in amorphous HfO 2 : Density functional theory calculations , 2010 .

[13]  John Robertson,et al.  Extended Frenkel pairs and band alignment at metal-oxide interfaces , 2009 .

[14]  C. Freysoldt,et al.  Fully ab initio finite-size corrections for charged-defect supercell calculations. , 2009, Physical review letters.

[15]  Paul C. McIntyre,et al.  Bulk and Interfacial Oxygen Defects in HfO2 Gate Dielectric Stacks: A Critical Assessment , 2007, ECS Transactions.

[16]  S. Pokrant,et al.  Crystal structure and band gap determination of HfO2 thin films , 2007 .

[17]  John Robertson,et al.  Point defects in HfO2 high K gate oxide , 2005 .

[18]  C. Walle,et al.  First-principles calculations for defects and impurities: Applications to III-nitrides , 2004 .

[19]  A. Fazzio,et al.  Comparative study of defect energetics in HfO2 and SiO2 , 2003, cond-mat/0310747.

[20]  A. Shluger,et al.  Vacancy and interstitial defects in hafnia , 2002 .

[21]  A. Zunger,et al.  Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO , 2001 .

[22]  G. Ceder,et al.  First-principles study of native point defects in ZnO , 2000 .

[23]  S. Goedecker,et al.  Relativistic separable dual-space Gaussian pseudopotentials from H to Rn , 1998, cond-mat/9803286.

[24]  Northrup,et al.  Compensation of p-type doping in ZnSe: The role of impurity-native defect complexes. , 1995, Physical review letters.

[25]  Pantelides,et al.  Native defects and self-compensation in ZnSe. , 1992, Physical review. B, Condensed matter.

[26]  E. Vianello,et al.  HfO2-Based RRAM: Electrode Effects, Ti/HfO2 Interface, Charge Injection, and Oxygen (O) Defects Diffusion Through Experiment and Ab Initio Calculations , 2016, IEEE Transactions on Electron Devices.