Topological Insulators: Electronic Structure, Material Systems and Its Applications

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Topological Insulators: Electronic Structure, Material Systems and Its Applications Network for Computational Nanotechnology UC Berkeley, Univ. of Illinois, Norfolk(NCN) State, Northwestern, Purdue, UTEP Topological Insulators: Electronic structure, material systems and its applications Parijat Sengupta Network for Computational Nanotechnology Electrical and Computer Engineering Purdue University Complete set of slides from my final PhD defense Advisor : Prof. Gerhard Klimeck A new addition to the metal-insulator classification Nature, Vol. 464, 11 March, 2010 Surface states Metal Trivial Insulator Topological Insulator 2 2 Tracing the roots of topological insulator The Hall effect of 1869 is a start point How does the Hall resistance behave for a 2D set-up under low temperature and high magnetic field (The Quantum Hall Effect) ? 3 The Quantum Hall Plateau ne2 = σ xy h h = 26kΩ e2 Hall Conductance is quantized B Cyclotron motion Landau Levels eB E = ω (n + 1 ), ω = , n = 0,1,2,... n c 2 c mc 4 Plateau and the edge states Ext. B field Landau Levels Skipping orbits along the edge Skipping orbits induce a gapless edge mode along the sample boundary Question: Are edge states possible without external B field ? 5 Is there a crystal attribute that can substitute an external B field Spin orbit Interaction : Internal B field 1. Momentum dependent force, analogous to B field 2. Opposite force for opposite spins 3. Energy ± µ B depends on electronic spin 4. Spin-orbit strongly enhanced for atoms of large atomic number Fundamental difference lies under a Time Reversal Symmetric Operation Time Reversal Symmetry Violation 1. Quantum Hall 2. Intrinsic B field 6 Quantum Hall effect with spin-dependent B field Two copies of the Quantum Hall Effect The Quantum Hall effect had skipping orbits induced edge states What is the counterpart in the case of a spin dependent B field ? 7 The edge/surface states… We need to produce this Normal Insulator Robust if they are bound to the surface Every material possesses these surface states but they are fragile to perturbation and disorder Key question : How to generate a bound surface state ? 8 Step 1) for bound surface states – A zero gap material Zero gap semiconductor Positive gap semiconductor * 9 *These notations are valid only for ZB crystals Step 2) Inversion of the zero gap material If HgTe is confined – the band gap splits from its zero value to a negative band gap semiconductor Normal ordered material Inverted ordered material Bands of opposite parity (p like band and s like band) interchange their relative positions. 10 Step 3) Contact with a “normal” band-gap ordered material Interface Region II Region I Band-gap is > 0 Band-gap is < 0 E E k k Normal ordered material Inverted ordered material There must be a state that closes the band-gap (band-gap = 0) for a continuous transition from region I to region II 11 Experimental observations: Surface states of Bi2Se3 * Surface state are usually probed using ARPES -1 k (A ) Bi2Se3 has inverted band order at Γ and is in contact with normal-ordered vacuum 12 * Angle Resolved Photoemission spectroscopy The TRIM points Before we proceed, some basic facts about band structure theory If both space inversion and time reversal symmetry are simultaneously fulfilled, then the following holds There are certain special points on the Brillouin zone where equation (3) is always true Such points are known as Time Reversal Invariant Momenta Points (TRIM) 13 TRIM points 14 How does the band structure appear at the TRIM points ? Trivial Insulator Topological Insulator 15 Topology The key concept is of smooth deformation : But a sphere cannot be transformed in to a donut without scooping Sphere can be transformed in to an cuboid material out of it! A coffee mug in to a donut Sphere and donut belong to two different classes Topology is the property of something that doesn't change when you bend it or stretch it as long as you don't break anything. 16 Topology and electron bands Cond band Valence band Band-gap > 0 is preserved Band-gap changes from + to - Smooth deformation Not a smooth deformation Positive band-gap and negative band-gap material belong to two different topological classes! 17 Topology and electron bands Cond band Valence band Must proceed as A B A Band-gap closing B Two topologically inequivalent classes A and B cannot be continuously deformed in to one another. A connection state must be present. Which compounds exhibit topological insulator behaviour? 18 Naturally available topological insulators Bi2Te3 , Bi2Se3 , Sb2Te3 are topological insulators: Robust states on the surface under room temperature conditions Bi2Te 3 Quintuple layer ordered as Te(1) - Bi(1) -Te(2) - Bi(1) - Te(1) Te Bi Inequivalent Te atom serves as Te centre of inversion Bi Te quintuple layer quintuple These belong to the class of 3D topological insulators 19 Engineered topological insulators Topological insulators with protected states on the edge of a quantum well CdTe/HgTe/CdTe quantum well heterostructure (zinc-blende) GaSb/InAs quantum well heterostructure (zinc-blende) These are known as 2D topological insulators 20 Numerical modeling of 3D topological insulators Dispersion obtained through ARPES* sp3d5s* tight binding calculation Surf. states Six quintuple layer (~6.0 nm) Bi2Te 3 quantum well Stable surface states (SS) in the mid-gap region 21 *Rev of Mod. Phys, Vol 82, Oct-Dec 2010 Validation: Reproducing experimental Fermi surface warping Fermi surface Energy [eV] Energy [eV] k [nm-1] Similar warping of iso-energetic Bi2Te 3 surfaces has been observed in ARPES measurements. Numerical calculations performed with 20-band tight binding model 22 Surface states in a six quintuple layered quantum well (6.0 nm) Bi2Te 3 Bi2Se3 Sb2Te 3 Band structure of 3D topological insulators with 4-band k.p model* How do k.p calculations compare to tight binding? 23 Hamiltonian for the surface state The surface states are characterized by a linear Hamiltonian given as vpf()σσ xy− yx p 3 The next higher order term that satisfies C3v symmetry must be k 33 vf(σσ xy p− yx p )( ++ λ kk+− ) σz What this means is that as we move away from the Γ point, higher order terms dominate Experimentally proven through ARPES* *Physical Review Letters, 104(1):016401, Jan 2010 24 Comparing k.p to tight binding for 3D TIs Energy contour with modified k.p 3 Energy contour with 20-band tight binding that includes higher order k terms Fermi surface [eV] sp3d5s* tight binding gives correct Fermi- k.p can correctly predict energies close to surface warping Full symmetry the Γ point. Full crystal symmetry absent! (including higher order terms) included in the Hamiltonian 25 Common electronic structure trait in 2D and 3D TIs Both 2D and 3D TIs are narrow band-gap compounds with high spin-orbit coupling Spin-orbit coupling induces band inversion necessary for a TI Question : Any other intrinsic mechanism like so-coupling that can invert bands? Broken gap devices yield inverted band order 26 Is there any other crystal attribute that can invert bands? Spin-orbit coupling which inverts bands is effectively an internal magnetic field Question: Can electric field similarly invert bands? Commonly used wurtzite-based nitride crystals are moderate ferroelectrics Possesses an internal polarization (electric) field : A crystal property Wurtzite belongs to hexagonal crystal lattice system with two inter-penetrating hcp lattices c/a = (8/3)1/2 This ratio has curious properties 27 Spontaneous polarization in Wurtzite crystal • In ideal wurtzite crystal the c/a ratio = (8/3)1/2 • In real wurtzite crystal this ratio is altered - The X-N (X = Al, Ga, In) bond along c-axis is deformed leading to a net dipole moment • The dipoles cancel in bulk but remain at the surface Unit Cell of Wurtzite XN Purple = X (Al, Ga, In) Green = N Spontaneous Polarization due to crystal asymmetry in wurtzite 28 Schematic showing operation of internal E-field in nitrides* 1. To invert the band order internal electric field must be maximized 2. Piezoelectric field is stronger than spontaneous polarization 3. A strong piezo field needs a large strain 4. InN grown on GaN has large strain (~11 % lattice mismatch) 5. InN is a narrow band-gap material 29 *Journal of Applied Phys. Vol.85, 3222 (1999) The GaN-InN-GaN system Ec = 3.4 eV GaN and InN are lattice mismatched by ~11 % 2.2 eV Large piezoelectric constants result in strong internal electric field GaN InN 0.7 eV Spontaneous polarization is closely matched Less 0.5 eV significant Ga-faced Ev = 0 Straddling : Type-I heterojunction GaN Psp Fixed charge potential GaN is relaxed. InN is biaxially strained (compressive) InN Psp Ppz GaN Psp Spontaneous and piezoelectric polarization field GaN/InN/GaN produces large built-in fields Potential drop in InN well = 3.827 V 30 What can this large electric field do? The large electric field alters the position of the band edges For instance: Gradient of band edges due to built-in electric field of a p-n junction E Similar trend for the band-edge position of c Vbi the InN region Ef p-type E n-type Potential drop v Ec1 in InN well Ev1 The conduction Ec 1 band edge has fallen below the Ev1 valence band Coordinate position of InN well edge Creation of a broken-gap heterostructure 31 8-band k.p electronic structure calculations σ Geometry 1 Construction HH=++(88x ) Vsp+ pz H strain E1 GaN σ H = Eff. Hamiltonian Structure 2 Relaxation E2 InN Strain is computed with the Bir- σ 3 Strain E3 GaN Pikus def. potentials σ Electrostatics 4 σσ= (GaN ) εσ11E = 1 1 sp Hamiltonian Construction σσ=−++GaN σ InN σ ε2EE 2−= εσ 11 2 2 sp ( ) sp ( ) pz Eigen Solver εε13EE−= 22 σ 3 σσ32= − = Interface charge σ i Single Particle Electric field outside the Energies σσ41= − structure is set to zero and ε are dielectric const.
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