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wip: rough implementation of heterostack (takes toooooo long)
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@VsevolodX
VsevolodX committed Dec 25, 2024
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{
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"# Create High-k Metal Gate Stack Tutorial\n",
"\n",
"This notebook demonstrates how to create a high-k metal gate stack heterostructure with four materials: Si (substrate), SiO2 (gate oxide), HfO2 (high-k dielectric), and TiN (metal gate).\n"
],
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{
"cell_type": "markdown",
"source": [
"## 1. Configuration Parameters\n"
],
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"# Global parameters\n",
"MAX_AREA = 800 # Maximum area for all interfaces\n",
"MAX_AREA_RATIO_TOL = 0.09 # Maximum area ratio tolerance for strain matching\n",
"MAX_ANGLE_TOLERANCE = 0.03 # Maximum angle tolerance for strain matching\n",
"MAX_LENGTH_TOLERANCE = 0.03 # Maximum length tolerance for strain matching\n",
"FINAL_VACUUM = 20.0 # Final vacuum spacing in Angstroms\n",
"\n",
"# Structure parameters for each layer\n",
"STRUCTURE_PARAMS = [\n",
" {\n",
" # Silicon substrate\n",
" \"slab_params\": {\n",
" \"miller_indices\": (1, 0, 0),\n",
" \"thickness\": 3, # atomic layers\n",
" \"vacuum\": 0, # Angstroms\n",
" \"xy_supercell_matrix\": [[1, 0], [0, 1]],\n",
" \"use_orthogonal_z\": True\n",
" },\n",
" \"interface_distance\": None # No interface for substrate\n",
" },\n",
" {\n",
" # SiO2 layer\n",
" \"slab_params\": {\n",
" \"miller_indices\": (1,0,0),\n",
" \"thickness\": 2,\n",
" \"vacuum\": 0,\n",
" \"xy_supercell_matrix\": [[1, 0], [0, 1]],\n",
" \"use_orthogonal_z\": True\n",
" },\n",
" \"interface_distance\": 2.5 # Distance to Si substrate\n",
" },\n",
" {\n",
" # HfO2 layer\n",
" \"slab_params\": {\n",
" \"miller_indices\": (0, 1, 1),\n",
" \"thickness\": 3,\n",
" \"vacuum\": 0,\n",
" \"xy_supercell_matrix\": [[1, 0], [0, 1]],\n",
" \"use_orthogonal_z\": True\n",
" },\n",
" \"interface_distance\": 2.8 # Distance to SiO2\n",
" },\n",
" {\n",
" # TiN layer\n",
" \"slab_params\": {\n",
" \"miller_indices\": (0, 0, 1),\n",
" \"thickness\": 3,\n",
" \"vacuum\": FINAL_VACUUM, # Add vacuum to final layer\n",
" \"xy_supercell_matrix\": [[1, 0], [0, 1]],\n",
" \"use_orthogonal_z\": True\n",
" },\n",
" \"interface_distance\": 2.5 # Distance to HfO2\n",
" }\n",
"]\n",
"\n",
"INTERFACE_INDEX=[4,0,0]\n"
],
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"cell_type": "markdown",
"source": [
"## 2. Environment Setup and Material Loading\n"
],
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"cell_type": "code",
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"source": [
"from mat3ra.standata.materials import Materials\n",
"from mat3ra.made.material import Material\n",
"from mat3ra.made.tools.build.slab import SlabConfiguration, get_terminations, create_slab\n",
"from mat3ra.made.tools.build.interface import (\n",
" InterfaceConfiguration,\n",
" ZSLStrainMatchingParameters,\n",
" ZSLStrainMatchingInterfaceBuilder,\n",
" ZSLStrainMatchingInterfaceBuilderParameters\n",
")\n",
"from mat3ra.made.tools.modify import translate_to_z_level\n",
"from utils.visualize import visualize_materials as visualize\n",
"\n",
"# Load materials from Standata\n",
"materials = [\n",
" Material(Materials.get_by_name_first_match(\"Silicon\")), # Si substrate\n",
" Material(Materials.get_by_name_first_match(\"SiO2\")), # SiO2\n",
" Material(Materials.get_by_name_first_match(\"HfO2\")), # HfO2\n",
" Material(Materials.get_by_name_first_match(\"TiN\")) # TiN\n",
"]\n"
],
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"collapsed": false
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},
{
"cell_type": "markdown",
"source": [
"## 3. Build Stack Layer by Layer\n",
"\n",
"Now we'll build the stack sequentially, starting with the substrate and adding each layer one by one.\n"
],
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"# Start with substrate (first material)\n",
"current_structure = materials[0]\n",
"print(\"Starting with substrate:\", materials[0].name)\n",
"\n",
"# Iterate through remaining materials to build interfaces\n",
"for i in range(1, len(materials)):\n",
" print(f\"\\nBuilding interface {i} of {len(materials)-1}...\")\n",
" print(f\"Adding {materials[i].name} to {materials[i-1].name}\")\n",
" \n",
" # Get parameters for current interface\n",
" film_params = STRUCTURE_PARAMS[i]\n",
" substrate_params = STRUCTURE_PARAMS[i-1]\n",
" \n",
" # Create slab configurations\n",
" film_config = SlabConfiguration(\n",
" bulk=materials[i],\n",
" **film_params[\"slab_params\"]\n",
" )\n",
" \n",
" substrate_config = SlabConfiguration(\n",
" bulk=current_structure,\n",
" **substrate_params[\"slab_params\"]\n",
" )\n",
" \n",
" # Get terminations\n",
" film_terminations = get_terminations(film_config)\n",
" substrate_terminations = get_terminations(substrate_config)\n",
" \n",
" # Use first termination pair for simplicity\n",
" film_termination = film_terminations[0]\n",
" substrate_termination = substrate_terminations[0]\n",
" \n",
" print(f\"Using terminations: {film_termination} (film) and {substrate_termination} (substrate)\")\n",
" \n",
" # Create interface configuration\n",
" interface_config = InterfaceConfiguration(\n",
" film_configuration=film_config,\n",
" substrate_configuration=substrate_config,\n",
" film_termination=film_termination,\n",
" substrate_termination=substrate_termination,\n",
" distance=film_params[\"interface_distance\"],\n",
" vacuum=film_params[\"slab_params\"][\"vacuum\"]\n",
" )\n",
" \n",
" # Set up strain matching and build interface\n",
" strain_params = ZSLStrainMatchingParameters(max_area=MAX_AREA, max_area_ratio_tol=MAX_AREA_RATIO_TOL, max_angle_tol=MAX_ANGLE_TOLERANCE, max_length_tol=MAX_LENGTH_TOLERANCE)\n",
" builder = ZSLStrainMatchingInterfaceBuilder(\n",
" build_parameters=ZSLStrainMatchingInterfaceBuilderParameters(\n",
" strain_matching_parameters=strain_params\n",
" )\n",
" )\n",
" \n",
" # Generate and sort interfaces\n",
" interfaces = builder.get_materials(configuration=interface_config)\n",
" \n",
" # Select the first interface (lowest strain, smallest area)\n",
" current_structure = interfaces[INTERFACE_INDEX[i-1]]\n",
" \n",
" # Translate structure to prepare for next layer\n",
" # current_structure = translate_to_z_level(current_structure, \"top\")\n",
" \n",
" # Visualize current state\n",
" visualize(\n",
" current_structure,\n",
" repetitions=[1, 1, 1],\n",
" title=f\"After adding {materials[i].name}\"\n",
" )\n",
" \n",
" # # Print interface statistics\n",
" # print(f\"\\nLayer {i} Statistics:\")\n",
" # print(f\"Number of atoms: {len(current_structure.atoms)}\")\n",
" print(f\"Height: {current_structure.lattice.c:.2f} Å\")\n",
" print(f\"Surface area: {current_structure.lattice.volume()/current_structure.lattice.c:.2f} Ų\")\n"
],
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"cell_type": "markdown",
"source": [
"## 4. Final Structure Visualization and Analysis\n"
],
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{
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"source": [
"# Visualize final structure\n",
"visualize(\n",
" current_structure,\n",
" repetitions=[3, 3, 1],\n",
" title=\"Complete High-k Metal Gate Stack\"\n",
")\n",
"\n",
"# Print final analysis\n",
"print(\"\\nFinal Structure Analysis:\")\n",
"print(f\"Total number of atoms: {len(current_structure.atoms)}\")\n",
"print(f\"Total height: {current_structure.lattice.c:.2f} Å\")\n",
"print(f\"Surface area: {current_structure.lattice.surface_area:.2f} Ų\")\n",
"print(\"\\nLayer composition:\")\n",
"for element, count in current_structure.composition.items():\n",
" print(f\" {element}: {count} atoms\")"
],
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