Origins of coexistence of conductivity and transparency in SnO2 -: art. no. 095501

SnO2 is a prototype "transparent conductor," exhibiting the contradictory properties of high metallic conductivity due to massive structural nonstoichiometry with nearly complete, insulator-like transparency in the visible range. We found, via first-principles calculations, that the tin interstitial and oxygen vacancy have surprisingly low formation energies and strong mutual attraction, explaining the natural nonstoichiometry of this system. The stability of these intrinsic defects is traced back to the multivalence of tin. These defects donate electrons to the conduction band without increasing optical interband absorption, explaining coexistence of conductivity with transparency.