TY - JOUR

T1 - Comprehensive study of the interstitial hydrogen donor in SnO2

AU - Herklotz, F

AU - Lavrov, E

AU - Мельников, В

AU - Galazka, Z

AU - Агекян, Вадим Фадеевич

PY - 2023/11/28

Y1 - 2023/11/28

N2 - The nature of interstitial hydrogen in SnO2 has been inferred by a combined study of first-principles theory and infrared absorption, near band edge absorption, and photoluminescence spectroscopy. The earlier interpretationof a center with an O–H stretch mode at 3156 cm−1 as interstitial hydrogen is confirmed. Uniaxial stress experiments on the 3156 cm−1 mode reveal that the interstitial hydrogen atom is located in the open c channel of the rutile SnO2 structure. Migration along the c axis of the crystals occurs via low barrier hydrogen jumps of around 0.57 eV to symmetrically equivalent nearest-neighbor positions. Combinational vibrations of the O–H stretch mode with the out-of-ab-plane and in-ab-plane wag modes at about 4014 and 4332 cm−1 have beenidentified. Free carrier absorption and excitonic properties of the defect demonstrate that Hi forms an effective shallow-donor-like state similar to the well-characterized F, Cl, and Sb n-type dopants in this material.

AB - The nature of interstitial hydrogen in SnO2 has been inferred by a combined study of first-principles theory and infrared absorption, near band edge absorption, and photoluminescence spectroscopy. The earlier interpretationof a center with an O–H stretch mode at 3156 cm−1 as interstitial hydrogen is confirmed. Uniaxial stress experiments on the 3156 cm−1 mode reveal that the interstitial hydrogen atom is located in the open c channel of the rutile SnO2 structure. Migration along the c axis of the crystals occurs via low barrier hydrogen jumps of around 0.57 eV to symmetrically equivalent nearest-neighbor positions. Combinational vibrations of the O–H stretch mode with the out-of-ab-plane and in-ab-plane wag modes at about 4014 and 4332 cm−1 have beenidentified. Free carrier absorption and excitonic properties of the defect demonstrate that Hi forms an effective shallow-donor-like state similar to the well-characterized F, Cl, and Sb n-type dopants in this material.

UR - https://www.mendeley.com/catalogue/4044cf96-ec2d-35cd-b417-d451de7231d9/

U2 - 10.1103/physrevb.108.205204

DO - 10.1103/physrevb.108.205204

M3 - Article

VL - 108

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 20

M1 - 205204

ER -