CAJ | 학술논문

基于改进嵌入原子法(MAEAM)对Mo纳米薄膜进行了分子动力学(MD)模拟.研究表明,随着温度的上升,薄膜中原子振动变得剧烈,体系混乱程度增加;纳米薄膜的熔点与块体相比明显降低,当薄膜厚度为2.448nm时,其熔点从2895K下降到1800K.纳米薄膜热膨胀系数随温度的升高呈非线性增加,但是在相同温度下,纳米薄膜的膨胀系数比块体的大,并且尺寸越小,热膨胀系数越大,对于厚1.56nm的薄膜其热膨胀系数几乎是块体的两倍,呈现出明显的尺寸效应.比较Mo纳米薄膜与CuInGaSe(CIGS)晶体的膨胀系数,发现在很大温度范围内其差值仅约为15%,说明在薄膜太阳电池中采用Mo薄膜作为背接触衬底将有利于形成高质量的CIGS晶体,达到较高的光电转换效率.
기우개진감입원자법(MAEAM)대Mo납미박막진행료분자동역학(MD)모의.연구표명,수착온도적상승,박막중원자진동변득극렬,체계혼란정도증가;납미박막적용점여괴체상비명현강저,당박막후도위2.448nm시,기용점종2895K하강도1800K.납미박막열팽창계수수온도적승고정비선성증가,단시재상동온도하,납미박막적팽창계수비괴체적대,병차척촌월소,열팽창계수월대,대우후1.56nm적박막기열팽창계수궤호시괴체적량배,정현출명현적척촌효응.비교Mo납미박막여CuInGaSe(CIGS)정체적팽창계수,발현재흔대온도범위내기차치부약위15%,설명재박막태양전지중채용Mo박막작위배접촉츤저장유리우형성고질량적CIGS정체,체도교고적광전전환효솔.
Structural evolution and thermal expansion of Mo nanofilms were predicted by MD simulations with the modified analytic embedded-atom method (MAEAM). With increasing temperature, nanofilm slowly become disordering and melt-ing temperature of Mo nanofilm is lower than that of bulk. The coefficient of linear thermal expansion varies nonlinearly with temperature and coefficient of linear thermal expansion of nanofilm is greater than that of bulk and such difference increases with the decrease of the film size. It is the surface atoms that decide the size effect on the thermal expansion of nanofilms. It is also observed that Mo nanofilm is suitable to be the back contact material for high efficient thin film CIGS solar cells.