【摘 要】
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The geometrical,electronic and optical properties of W-doped TiO2 (TWO) and Mo-doped TiO2 (TMO) having anatase phase are investigated by a first principles
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The geometrical,electronic and optical properties of W-doped TiO2 (TWO) and Mo-doped TiO2 (TMO) having anatase phase are investigated by a first principles DFT-based band structure method.After geometry optimizations,it is shown that the lattice constants and volumes of unit cells are enlarged while the dopants are introduced,and then the stability of the structures decrease.The optical band gap increases with the introduction of W or Mo dopant,and the Burstein-Moss effect is stronger in TWO.
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