For semiconductors and insulators, carrier doping does not just provide an electron or hole reservoir, but it also builds up an extended space-charge layer at surfaces and interfaces (typically 10-100 nm thick). The importance of such space-charge layer is well known for band bending and transport properties. In this presentation I will show how this effect can be considered properly in ab initio electronic-structure and total-energy studies. Unexpectedly, the effect significantly affects adsorption energies, formation energies of surface defects, and surface dipole moments.[1, 2] Thus, besides temperature and pressure, also the doping concentration is predicted to be an important parameter determining the efficiency of heterogeneous catalysis.1)  N.A. Richter, S. Sicolo, S.V. Levchenko, J. Sauer, and M. Scheffler, �Concentration of Vacancies at Metal Oxide  Surfaces: Case Study of MgO (100)�, Phys. Rev. Lett.111 , 045502 (2013 (2013).  2)  Y. Xu , O. T. Hofmann , R. Schlesinger , S. Winkler, J. Frisch , J. Niederhausen , A. Vollmer, S. Blumstengel, F. Henneberger , N. Koch , P. Rinke, and M. Sche?er, �Space Charge Transfer in Hybrid Inorganic/Organic Systems�, Phys. Rev. Lett. 111 , 045502 (2013)

Space-charge transfer at intrinsic defects and at (organic) adsorbates at metal-oxide surfaces

248th National Meeting (2014)

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