CAJ | 학술논문

利用第一性原理计算方法密度泛函理论的局域密度近似计算了纤锌矿氮化铝(AlN)、氮化镓(GaN)、氮化铟(InN)及其合金在双轴应变下的电子有效质量.对于GaN和AlN,张应变使电子有效质量增大而压应变使电子有效质量减少,但却使InN电子有效质量在张应变和压应变下都增大.由于三元合金(AlxGa1-xNx InxGa1-xN和AlxIn1-xN)与GaN异质结的新颖特性,同时计算了三元合金在松弛和应变下电子有效质量的变化趋势.受制于GaN基板的平面应力,外延AlxGa1-xN和AlxIn1-xN电子有效质量将减少,而InxGa1-xN电子有效质量增大,且随着In含量变大而更显著.对铟氮化合物应变下电子有效质量异常的机制也做了讨论.
이용제일성원리계산방법밀도범함이론적국역밀도근사계산료섬자광담화려(AlN)、담화가(GaN)、담화인(InN)급기합금재쌍축응변하적전자유효질량.대우GaN화AlN,장응변사전자유효질량증대이압응변사전자유효질량감소,단각사InN전자유효질량재장응변화압응변하도증대.유우삼원합금(AlxGa1-xNx InxGa1-xN화AlxIn1-xN)여GaN이질결적신영특성,동시계산료삼원합금재송이화응변하전자유효질량적변화추세.수제우GaN기판적평면응력,외연AlxGa1-xN화AlxIn1-xN전자유효질량장감소,이InxGa1-xN전자유효질량증대,차수착In함량변대이경현저.대인담화합물응변하전자유효질량이상적궤제야주료토론.
The electron effective mass for relaxed and in-plane biaxial strained wurtzite AlN,GaN,InN and their ternary alloys (AlxGa1-xN,InxGa1-xN and AlxIn1-xN) was calculated using the density functional theory with local density approximation.The tensile strain increases the electron effective mass and the compressive strain has an opposite effect on GaN and AlN,while the InN is an exception that the effective mass increases under both tensile and compressive strain.Compared with the relaxed alloys,the electron effective mass of alloys strained with coherent epitaxial GaN substrate decreases with the increase of lattice match for AlxGa1-xN and AlxIn1-xN.However,for InxGa1-xN,the strain increases the electron effective mass,especially for large In mole fraction due to the large compressive strain.The unusual mechanism of the effective mass for In Nitride is also discussed.