ShaneLogic/defect-charge-prediction
.claude/skills/defect-charge-prediction/SKILL.md
Predicts whether point defects (vacancies and interstitials) in ionic compounds and semiconductors act as donors or acceptors. Use this skill when analyzing defect chemistry, determining the charge character of vacancies or interstitials, or applying the 8-N rule to mixed bonding systems.
$ install --global
skillsauthnpx skillsauth add ShaneLogic/SolarLab defect-charge-predictionInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- defect-charge-prediction
- description:
- Predicts whether point defects (vacancies and interstitials) in ionic compounds and semiconductors act as donors or acceptors. Use this skill when analyzing defect chemistry, determining the charge character of vacancies or interstitials, or applying the 8-N rule to mixed bonding systems.
Defect Charge Prediction
When to Use This Skill
Use this skill when you need to:
- Determine the charge character of vacancies or interstitials in ionic compounds
- Predict donor/acceptor behavior in semiconductors with mixed bonding
- Apply the 8-N rule to analyze point defects
The 8-N Rule Principle
Elements tend to complete their outer shell (8 electrons) by sharing with neighbors:
- Surplus electrons: Donated to the lattice → Donor behavior
- Missing electrons: Attracted from elsewhere in the lattice → Acceptor behavior
Prediction Procedure
Step 1: Identify the Defect Type
Determine whether you are analyzing:
- Metal-ion interstitial
- Metal-ion vacancy
- Nonmetal-ion vacancy
Step 2: Apply Prediction Rules
Metal-ion Interstitials
- Identify the interstitial metal ion
- Predict: Usually act as Donors
- Reasoning: Interstitial metal ions tend to donate valence electron(s), reducing their radius and causing less lattice deformation
- Example: Cd_i in CdS acts as a donor
Metal-ion Vacancies
- Identify the missing metal ion
- Predict: Act as Acceptors
- Example: V_Cd in CdS acts as an acceptor
Nonmetal-ion Vacancies
- Identify the missing nonmetal ion
- Predict: Usually act as Donors
- Example: V_S in CdS acts as a donor
Step 3: Apply 8-N Rule for Mixed Bonding
For elements with mixed bonding character:
- Determine N (number of valence electrons)
- Calculate electron surplus or deficit relative to 8
- Surplus → Donor; Deficit → Acceptor
Variables
| Variable | Type | Description | |----------|------|-------------| | N | Integer | Number of valence electrons of the element |
Constraints
- The 8-N rule is a simplified judgment and may not apply to all cases
- Requires understanding of valence electron theory
- Best suited for ionic compounds and semiconductors with mixed bonding
Output
Returns the predicted charge character (Donor/Acceptor) for the specified vacancy or interstitial.
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