Intrinsic defect study on ternary ABX2 diamond-like thermoelectric materials and analysis of the density of energy function
Ying Zhou, Xin Li, Lili Xi, Jiong Yang
Abstract
The complex intrinsic defects of four ternary diamond-like ABX2 (A: Cu/Ag; B: In; X: Te/Se) compounds are studied by first-principles calculations. The results show that Cu-based compounds are likely to generate acceptor VA defect with p-type, while Ag-based compounds form donor BA with n-type. The reasons are analyzed by the newly introduced density of energy (DOE).
Topics & Concepts
Ternary operationMaterials scienceDiamondAcceptorThermoelectric effectDensity functional theoryThermoelectric materialsThermodynamicsCondensed matter physicsChemical physicsCrystallographyMetallurgyComputational chemistryChemistryProgramming languageComputer sciencePhysicsAdvanced Thermoelectric Materials and DevicesChalcogenide Semiconductor Thin FilmsSemiconductor materials and interfaces