Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations

被引：62

作者：

Varley, J. B. ^{[1
]}

Janotti, A. ^{[2
]}

Singh, A. K. ^{[3
]}

Van de Walle, C. G. ^{[2
]}

机构：

[1] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA

[2] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

[3] Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77005 USA

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 24期

关键词：

ab initio calculations; aluminium; binding energy; gallium; hydrogen; hydrogen bonds; impurity-defect interactions; indium; interstitials; tin compounds; wide band gap semiconductors; TOTAL-ENERGY CALCULATIONS; WAVE; SEMICONDUCTORS; GAN;

D O I：

10.1103/PhysRevB.79.245206

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using first-principles calculations, we investigate the role of hydrogen in the passivation of Al, Ga, and In acceptors in SnO2. We find that interstitial hydrogen bonds to oxygen atoms next to the acceptor impurities and effectively neutralizes their electrical activities. Based on calculated binding energies and migration barriers we discuss conditions under which hydrogen can be removed and acceptor activation can take place. We also calculate the stretch-mode vibrational frequencies associated with the hydrogen-impurity complexes, providing a signature for their experimental identifications.

引用

页数：4

共 23 条

[1] RUTILE-TYPE COMPOUNDS .4. SIO2, GEO2 AND A COMPARISON WITH OTHER RUTILE-TYPE STRUCTURES [J].

BAUR, WH ;

KHAN, AA .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1971, B 27 (NOV15) :2133-&

[2] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[3]

Gotz W, 1996, APPL PHYS LETT, V68, P667, DOI 10.1063/1.116503

[4]

HARTNAGEL H., 1995, Semiconducting Transparent Thin Films

[5]

Heyd J, 2006, J CHEM PHYS, V124, DOI [10.1063/1.2204597, 10.1063/1.1564060]

[6] Recent progress in transparent oxide semiconductors: Materials and device application [J].

Hosono, Hideo .

THIN SOLID FILMS, 2007, 515 (15) :6000-6014

[7]

JARZEBSKI ZM, 1976, J ELECTROCHEM SOC, V123, pC199, DOI [10.1149/1.2132647, 10.1149/1.2133090]

[8] n-type doping of oxides by hydrogen [J].

Kiliç, Ç ;

Zunger, A .

APPLIED PHYSICS LETTERS, 2002, 81 (01) :73-75

[9] INCORPORATION OF HYDROGEN IN CUBIC AND UNIAXIAL OXIDIC CRYSTALS DEDUCED FROM POLARIZED RAMAN-SCATTERING [J].

KLAUER, S ;

WOHLECKE, M .

PHYSICAL REVIEW B, 1994, 49 (01) :158-181

[10] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

← 1 2 3 →