Premium
Hydrogen effect in lead selenide
Author(s) -
Yang Cary Y.,
Rabii Sohrab
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560100835
Subject(s) - hydrogen , formalism (music) , vacancy defect , lead selenide , crystallographic defect , electron , electronic structure , selenide , atomic physics , electrical resistivity and conductivity , chemistry , condensed matter physics , dirac equation , materials science , physics , nanotechnology , quantum mechanics , selenium , art , musical , organic chemistry , visual arts
A relativistic scattered‐wave formalism based on the one‐electron Dirac equation is used to calculate the electronic structure of PbSe clusters both with and without point defects. The specific defects considered are vacancies, and substitutional and interestitial hydrogen atoms. The results show that the experimentally observed change in the electrical conductivity of PbSe upon exposure to atomic hydrogen is only compatible with hydrogen occupying the Pb vacancy.