Chemical controllability of charge states of nitrogen-related defects in HfOx Ny: First-principles calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 16, 2008, Pages

  Umezawa, N ^a   Shiraishi, K ^b   Akasaka, Y ^c   Oshiyama, A ^d   Inumiya, S ^e   Miyazaki, S ^f   Ohmori, K ^a,g   Chikyow, T ^a   Ohno, T ^a   Yamabe, K ^b   Nara, Y ^h   Yamada, K ^g  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b UNIVERSITY OF TSUKUBA   (Japan)

^c TOKYO ELECTRON LTD   (Japan)

^d UNIVERSITY OF TOKYO   (Japan)

^e TOSHIBA CORPORATION   (Japan)

^f HIROSHIMA UNIVERSITY   (Japan)

^g WASEDA UNIVERSITY   (Japan)

^h SEMICONDUCTOR LEADING EDGE TECHNOLOGIES INC   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 42649114448     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.165130     Document Type: Article

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28. We confirmed that adopting other values of μN such as the total energies of a single N atom μN = EN or a single N+ ion μN = EN+ does not alter the main result.
29. The Fermi energy of a p -type Si εF (p-type) =2.15 eV is taken from experimental results for the valence band offset of HfOx Ny /Si (Ref.). A computational result for the Si band gap of 0.6 eV was added to εF (p -type) to determine the Fermi energy of n -type Si εF (n-type) =2.75 eV.
30. In the situation wherein the Hf metal is precipitated in the HfO2 film, the condition μHf [bulk] +2 μO min = Etot [HfO2] is satisfied. Here, Etot [HfO2] is the total energy of a three-atom unit of bulk HfO2 and μO min is the lower bound of μO. Furthermore, Etot [HfO2] can be expressed as Etot [HfO2] = μHf [bulk] +2 μO [O2] +Δ Hf [HfO2], where Δ Hf [HfO2] is the enthalpy of formation of HfO2 which was estimated to be -12 eV from our first-principles calculations. By adding the above two equations, one can derive μO min = μO [O2] +Δ Hf [HfO2] /2. Here, we set the upper bound of μO to μO max = μO [O2] =0: therefore, μO min =Δ Hf [HfO2] /2=-6 eV.
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